N-(1-carbamoylcyclohexyl)-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 427769
• 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(cc2C)C)C(=O)NC1(C(=O)N)CCCCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NC1(CCCCC1)C(=O)N
• InChI: InChI=1S/C19H25N3O2/c1-11-9-12(2)15-14(10-11)13(3)16(21-15)17(23)22-19(18(20)24)7-5-4-6-8-19/h9-10,21H,4-8H2,1-3H3,(H2,20,24)(H,22,23)
• InChIKey: YLIDZCUWLKGKEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclohexyl)-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclohexyl)-3,5,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclohexyl]-3,5,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.068733
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.3050478
• LogD (pH = 7.4): 3.3050478
• Log P: 3.3050478
• 摩尔折射率: 95.0815 cm^3
• 极化性: 37.03264 Å^3
• 极化表面积: 87.98 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: 3.41
• LOG S: -4.5
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 3