N-[1-(hydroxymethyl)cyclohexyl]-3,4,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 726962
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NC1(CO)CCCCC1
• Canonical SMILES: OCC1(CCCCC1)NC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C19H26N2O2/c1-12-7-8-13(2)16-15(12)14(3)17(20-16)18(23)21-19(11-22)9-5-4-6-10-19/h7-8,20,22H,4-6,9-11H2,1-3H3,(H,21,23)
• InChIKey: URYVNVKFRVBSKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(hydroxymethyl)cyclohexyl]-3,4,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[1-(hydroxymethyl)cyclohexyl]-3,4,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-[1-(hydroxymethyl)cyclohexyl]-3,4,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.115378
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.6395266
• LogD (pH = 7.4): 3.6395266
• Log P: 3.6395266
• 摩尔折射率: 93.3168 cm^3
• 极化性: 36.452885 Å^3
• 极化表面积: 65.12 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: 4.26
• LOG S: -5.13
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3