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

• ChemBase ID: 345166
• Molecular Formular: C23H31N3O4S
• Molecular Mass: 445.57494
• Monoisotopic Mass: 445.20352749
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)CC)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: CCC(=O)N([C@H]1CCCCNC1=O)Cc1ccc(c(c1)OC)OCCc1scnc1C
• InChI: InChI=1S/C23H31N3O4S/c1-4-22(27)26(18-7-5-6-11-24-23(18)28)14-17-8-9-19(20(13-17)29-3)30-12-10-21-16(2)25-15-31-21/h8-9,13,15,18H,4-7,10-12,14H2,1-3H3,(H,24,28)/t18-/m0/s1
• InChIKey: CQBGKVRKKLQDPJ-SFHVURJKSA-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]propanamide
• IUPAC Traditional name: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]propanamide
• Synonyms: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.892815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4182508
• LogD (pH = 7.4): 2.41949
• Log P: 2.419506
• Molar Refractivity: 120.178 cm^3
• Polarizability: 46.391037 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.64
• LOG S: -3.29
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7