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

• ChemBase编号: 556851
• 分子式: C32H29N3O5
• 平均质量: 535.58976
• 单一同位素质量: 535.21072104
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N(Cc2cc(OCc3cc4c(OCO4)cc3)ccc2)Cc2ncccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1CCCC1=O)N(Cc1ccccn1)Cc1cccc(c1)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H29N3O5/c36-31-11-5-15-35(31)27-9-4-7-25(18-27)32(37)34(20-26-8-1-2-14-33-26)19-23-6-3-10-28(16-23)38-21-24-12-13-29-30(17-24)40-22-39-29/h1-4,6-10,12-14,16-18H,5,11,15,19-22H2
• InChIKey: DRAYBXQCVLFJFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-[3-(1,3-benzodioxol-5-ylmethoxy)benzyl]-3-(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: 57.531223 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: -6.01
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 9