N-ethyl-1-methyl-N-(oxan-4-ylmethyl)-1H-indole-6-carboxamide

• ChemBase编号: 388538
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: C(=O)(c1cc2n(ccc2cc1)C)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)n(C)cc2)CC1CCOCC1
• InChI: InChI=1S/C18H24N2O2/c1-3-20(13-14-7-10-22-11-8-14)18(21)16-5-4-15-6-9-19(2)17(15)12-16/h4-6,9,12,14H,3,7-8,10-11,13H2,1-2H3
• InChIKey: OCRHTZCSADZUMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-N-(oxan-4-ylmethyl)-1H-indole-6-carboxamide
• IUPAC传统名: N-ethyl-1-methyl-N-(oxan-4-ylmethyl)indole-6-carboxamide
• 别名: N-ethyl-1-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-1H-indole-6-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3722708
• LogD (pH = 7.4): 2.372271
• Log P: 2.372271
• 摩尔折射率: 88.9551 cm^3
• 极化性: 34.83226 Å^3
• 极化表面积: 34.47 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: 0
• Log P: 1.72
• LOG S: -2.86
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4