N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 652280
• Molecular Formular: C30H35N5O5S
• Molecular Mass: 577.6944
• Monoisotopic Mass: 577.23589025
• SMILES: N(C(=O)c1cc(N2C(=O)NCC2)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1cccc(c1)N1CCNC1=O)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C30H35N5O5S/c1-20-27(41-19-33-20)11-15-40-25-10-9-21(16-26(25)39-2)18-35(24-8-3-4-12-31-28(24)36)29(37)22-6-5-7-23(17-22)34-14-13-32-30(34)38/h5-7,9-10,16-17,19,24H,3-4,8,11-15,18H2,1-2H3,(H,31,36)(H,32,38)/t24-/m0/s1
• InChIKey: JAAOUKLWHCMCHS-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.576469
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3922715
• LogD (pH = 7.4): 2.3935106
• Log P: 2.3935268
• Molar Refractivity: 155.8049 cm^3
• Polarizability: 59.23524 Å^3
• Polar Surface Area: 113.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.78
• LOG S: -6.49
• Polar Surface Area: 113.1 Å^2
• Rotatable Bonds: 9