N-[3-(cyclohexyloxy)propyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 494419
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCCCOC1CCCCC1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCCCOC1CCCCC1
• InChI: InChI=1S/C20H28N2O3/c1-22-18-14-17(24-2)10-9-15(18)13-19(22)20(23)21-11-6-12-25-16-7-4-3-5-8-16/h9-10,13-14,16H,3-8,11-12H2,1-2H3,(H,21,23)
• InChIKey: PSLFHVDGHJCYBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)propyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[3-(cyclohexyloxy)propyl]-6-methoxy-1-methylindole-2-carboxamide
• 别名: N-[3-(cyclohexyloxy)propyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.941545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9445848
• LogD (pH = 7.4): 2.9445848
• Log P: 2.9445848
• 摩尔折射率: 99.2801 cm^3
• 极化性: 39.185635 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.28
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7