N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-cyanocyclopropane-1-carboxamide

• ChemBase编号: 462500
• 分子式: C21H18ClN3O
• 平均质量: 363.84012
• 单一同位素质量: 363.11383989
• SMILES: C1(C(=O)NCc2c3[nH]c(c(c3cc(c2)Cl)C)c2ccccc2)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C21H18ClN3O/c1-13-17-10-16(22)9-15(11-24-20(26)21(12-23)7-8-21)19(17)25-18(13)14-5-3-2-4-6-14/h2-6,9-10,25H,7-8,11H2,1H3,(H,24,26)
• InChIKey: KKCDGKSBELOJKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-cyanocyclopropane-1-carboxamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-cyanocyclopropane-1-carboxamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-cyanocyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.317278
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.286709
• LogD (pH = 7.4): 4.2821436
• Log P: 4.2867675
• 摩尔折射率: 102.5181 cm^3
• 极化性: 41.486866 Å^3
• 极化表面积: 68.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.84
• 极化表面积: 68.68 Å^2
• 可自由旋转的化学键: 4