N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-2,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide

• ChemBase编号: 574190
• 分子式: C27H26ClN3O2
• 平均质量: 459.96724
• 单一同位素质量: 459.17135477
• SMILES: c12c(c([nH]c1ccc(C(=O)N(Cc1ncccc1)Cc1ccc(OCC(=C)Cl)cc1)c2)C)C
• Canonical SMILES: ClC(=C)COc1ccc(cc1)CN(C(=O)c1ccc2c(c1)c(C)c([nH]2)C)Cc1ccccn1
• InChI: InChI=1S/C27H26ClN3O2/c1-18(28)17-33-24-10-7-21(8-11-24)15-31(16-23-6-4-5-13-29-23)27(32)22-9-12-26-25(14-22)19(2)20(3)30-26/h4-14,30H,1,15-17H2,2-3H3
• InChIKey: MPHPCJNYQASLNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-2,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide
• IUPAC传统名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-2,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide
• 别名: N-{4-[(2-chloro-2-propen-1-yl)oxy]benzyl}-2,3-dimethyl-N-(2-pyridinylmethyl)-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 17.12138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1884108
• LogD (pH = 7.4): 5.205843
• Log P: 5.2060704
• 摩尔折射率: 133.0954 cm^3
• 极化性: 51.652847 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.98
• LOG S: -7.62
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8