3,5-dimethyl-N-[1-(methylcarbamoyl)cyclohexyl]-1H-indole-2-carboxamide

• ChemBase编号: 760708
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NC1(C(=O)NC)CCCCC1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C19H25N3O2/c1-12-7-8-15-14(11-12)13(2)16(21-15)17(23)22-19(18(24)20-3)9-5-4-6-10-19/h7-8,11,21H,4-6,9-10H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: WJAJHBPESOTHIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[1-(methylcarbamoyl)cyclohexyl]-1H-indole-2-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[1-(methylcarbamoyl)cyclohexyl]-1H-indole-2-carboxamide
• 别名: 3,5-dimethyl-N-{1-[(methylamino)carbonyl]cyclohexyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.758651
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.0153024
• LogD (pH = 7.4): 3.0153024
• Log P: 3.0153024
• 摩尔折射率: 94.937 cm^3
• 极化性: 37.110756 Å^3
• 极化表面积: 73.99 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: 2
• 质子供体: 3
• Log P: 3.14
• LOG S: -4.27
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3