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

• ChemBase ID: 474823
• Molecular Formular: C30H37N3O5S
• Molecular Mass: 551.69688
• Monoisotopic Mass: 551.2453923
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)CCc1c(OC)cccc1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)CCc1ccccc1OC
• InChI: InChI=1S/C30H37N3O5S/c1-21-28(39-20-32-21)15-17-38-26-13-11-22(18-27(26)37-3)19-33(24-9-6-7-16-31-30(24)35)29(34)14-12-23-8-4-5-10-25(23)36-2/h4-5,8,10-11,13,18,20,24H,6-7,9,12,14-17,19H2,1-3H3,(H,31,35)/t24-/m0/s1
• InChIKey: GRHUIPMKJYCUHC-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7390785
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8389523
• LogD (pH = 7.4): 3.8401914
• Log P: 3.8402076
• Molar Refractivity: 151.3372 cm^3
• Polarizability: 58.483803 Å^3
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.12
• LOG S: -5.16
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 10