N-ethyl-3,4,7-trimethyl-N-(oxan-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 562639
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(CC1OCCCC1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)CC1CCCCO1
• InChI: InChI=1S/C20H28N2O2/c1-5-22(12-16-8-6-7-11-24-16)20(23)19-15(4)17-13(2)9-10-14(3)18(17)21-19/h9-10,16,21H,5-8,11-12H2,1-4H3
• InChIKey: AONKZOSZTBHWPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3,4,7-trimethyl-N-(oxan-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-ethyl-3,4,7-trimethyl-N-(oxan-2-ylmethyl)-1H-indole-2-carboxamide
• 别名: N-ethyl-3,4,7-trimethyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.198213
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.050231
• LogD (pH = 7.4): 4.050231
• Log P: 4.050231
• 摩尔折射率: 98.6217 cm^3
• 极化性: 38.37179 Å^3
• 极化表面积: 45.33 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: 1
• Log P: 2.47
• LOG S: -3.71
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4