N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropanecarboxamide

• ChemBase ID: 342397
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: N(C(=O)C1CC1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)C1CC1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C25H31N3O4/c1-31-23-16-18(8-11-22(23)32-15-12-20-6-2-4-13-26-20)17-28(25(30)19-9-10-19)21-7-3-5-14-27-24(21)29/h2,4,6,8,11,13,16,19,21H,3,5,7,9-10,12,14-15,17H2,1H3,(H,27,29)/t21-/m0/s1
• InChIKey: BYESKYFYFQKXCY-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropanecarboxamide
• Synonyms: N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.858463
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2003672
• LogD (pH = 7.4): 2.3853054
• Log P: 2.3883152
• Molar Refractivity: 120.5212 cm^3
• Polarizability: 47.046257 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: 2.17
• LOG S: -3.78
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8