N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 784609
• 分子式: C32H29N3O5
• 平均质量: 535.58976
• 单一同位素质量: 535.21072104
• SMILES: N(C(=O)c1ccc(N2C(=O)CCC2)cc1)(Cc1cc(OCc2cc3c(OCO3)cc2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1=O)N(Cc1ccccn1)Cc1cccc(c1)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H29N3O5/c36-31-8-4-16-35(31)27-12-10-25(11-13-27)32(37)34(20-26-6-1-2-15-33-26)19-23-5-3-7-28(17-23)38-21-24-9-14-29-30(18-24)40-22-39-29/h1-3,5-7,9-15,17-18H,4,8,16,19-22H2
• InChIKey: CGKFOOHOLKABKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-[3-(1,3-benzodioxol-5-ylmethoxy)benzyl]-4-(2-oxo-1-pyrrolidinyl)-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0851393
• LogD (pH = 7.4): 4.1025715
• Log P: 4.1027985
• 摩尔折射率: 149.1928 cm^3
• 极化性: 57.53105 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.81
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 9