1-ethyl-N-[(1-hydroxycyclohexyl)methyl]-1H-indole-5-carboxamide

• ChemBase编号: 404632
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: n1(c2c(cc1)cc(C(=O)NCC1(O)CCCCC1)cc2)CC
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H24N2O2/c1-2-20-11-8-14-12-15(6-7-16(14)20)17(21)19-13-18(22)9-4-3-5-10-18/h6-8,11-12,22H,2-5,9-10,13H2,1H3,(H,19,21)
• InChIKey: SFSNTJXLZFAFDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(1-hydroxycyclohexyl)methyl]-1H-indole-5-carboxamide
• IUPAC传统名: 1-ethyl-N-[(1-hydroxycyclohexyl)methyl]indole-5-carboxamide
• 别名: 1-ethyl-N-[(1-hydroxycyclohexyl)methyl]-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.29378
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7597451
• LogD (pH = 7.4): 2.7597454
• Log P: 2.7597454
• 摩尔折射率: 87.961 cm^3
• 极化性: 34.75558 Å^3
• 极化表面积: 54.26 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: 2.78
• LOG S: -3.77
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4