N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 392187
• 分子式: C32H36N4O5
• 平均质量: 556.65204
• 单一同位素质量: 556.26857027
• SMILES: N(C(=O)c1cc(N2C(=O)CCC2)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)c1cccc(c1)N1CCCC1=O)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C32H36N4O5/c1-40-29-20-23(13-14-28(29)41-19-15-25-9-2-4-16-33-25)22-36(27-11-3-5-17-34-31(27)38)32(39)24-8-6-10-26(21-24)35-18-7-12-30(35)37/h2,4,6,8-10,13-14,16,20-21,27H,3,5,7,11-12,15,17-19,22H2,1H3,(H,34,38)/t27-/m0/s1
• InChIKey: BDVGSCDCMYJBLC-MHZLTWQESA-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]-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-3-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.580499
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.603525
• LogD (pH = 7.4): 2.7884629
• Log P: 2.7914727
• 摩尔折射率: 154.6667 cm^3
• 极化性: 59.462463 Å^3
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -6.16
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 9