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

• ChemBase编号: 453378
• 分子式: C22H21N3O
• 平均质量: 343.42164
• 单一同位素质量: 343.16846231
• SMILES: C1(C(=O)NCc2c3[nH]c(c(c3cc(c2)C)C)c2ccccc2)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H21N3O/c1-14-10-17(12-24-21(26)22(13-23)8-9-22)20-18(11-14)15(2)19(25-20)16-6-4-3-5-7-16/h3-7,10-11,25H,8-9,12H2,1-2H3,(H,24,26)
• InChIKey: BTMLYJNVPGAMHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyano-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-cyano-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-cyano-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.118721
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.196135
• LogD (pH = 7.4): 4.19541
• Log P: 4.196144
• 摩尔折射率: 102.7545 cm^3
• 极化性: 41.447643 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: 2.87
• LOG S: -4.42
• 极化表面积: 68.68 Å^2
• 可自由旋转的化学键: 4