N'1-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 482178
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C1(CC1)(C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)c1ccccc1)C(=O)N
• Canonical SMILES: Cc1cc(CNC(=O)C2(CC2)C(=O)N)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-13-10-16(12-24-21(27)22(8-9-22)20(23)26)19-17(11-13)14(2)18(25-19)15-6-4-3-5-7-15/h3-7,10-11,25H,8-9,12H2,1-2H3,(H2,23,26)(H,24,27)
• InChIKey: CUABSODCGHUOGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.384965
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.3312526
• LogD (pH = 7.4): 3.3312526
• Log P: 3.3312526
• 摩尔折射率: 105.5974 cm^3
• 极化性: 42.779396 Å^3
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.01
• LOG S: -4.92
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 5