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

• ChemBase编号: 441505
• 分子式: C35H37N3O4
• 平均质量: 563.68598
• 单一同位素质量: 563.27840668
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C35H37N3O4/c1-41-32-24-26(18-19-31(32)42-23-20-29-16-8-10-21-36-29)25-38(30-17-9-11-22-37-34(30)39)35(40)33(27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-8,10,12-16,18-19,21,24,30,33H,9,11,17,20,22-23,25H2,1H3,(H,37,39)/t30-/m0/s1
• InChIKey: OAPIZLRLUDGOLY-PMERELPUSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2,2-diphenylacetamide
• IUPAC传统名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2,2-diphenylacetamide
• 别名: N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2,2-diphenylacetamide

理论计算性质

JChem

• Acid pKa: 14.020878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.931701
• LogD (pH = 7.4): 5.1166396
• Log P: 5.119649
• 摩尔折射率: 162.5134 cm^3
• 极化性: 63.273697 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.74
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 10