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

• ChemBase编号: 406564
• 分子式: C31H31N3O4S
• 平均质量: 541.66054
• 单一同位素质量: 541.20352749
• SMILES: N(C(=O)c1ccc(N2C(=O)CCC2)cc1)(Cc1cc(c(cc1)OCCc1sccc1)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(C(=O)c1ccc(cc1)N1CCCC1=O)Cc1ccccn1
• InChI: InChI=1S/C31H31N3O4S/c1-37-29-20-23(9-14-28(29)38-18-15-27-7-5-19-39-27)21-33(22-25-6-2-3-16-32-25)31(36)24-10-12-26(13-11-24)34-17-4-8-30(34)35/h2-3,5-7,9-14,16,19-20H,4,8,15,17-18,21-22H2,1H3
• InChIKey: INJJPYYVBWOVCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-{3-methoxy-4-[2-(2-thienyl)ethoxy]benzyl}-4-(2-oxo-1-pyrrolidinyl)-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.505777
• LogD (pH = 7.4): 4.523209
• Log P: 4.5234365
• 摩尔折射率: 151.6444 cm^3
• 极化性: 58.005356 Å^3
• 极化表面积: 71.97 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: 0
• Log P: 4.06
• LOG S: -6.8
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 10