N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1,3,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 598783
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(C(=O)c1c(C)c2c(n1C)c(C)ccc2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C20H20N4O2/c1-12-6-5-7-15-13(2)19(24(4)18(12)15)20(25)23(3)11-14-8-9-16-17(10-14)22-26-21-16/h5-10H,11H2,1-4H3
• InChIKey: MEASVANMZPADBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1,3,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1,3,7-tetramethylindole-2-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1,3,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.615016
• LogD (pH = 7.4): 3.615016
• Log P: 3.615016
• 摩尔折射率: 101.5623 cm^3
• 极化性: 39.588352 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -5.04
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3