N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-oxo-2H-pyran-5-carboxamide

• ChemBase编号: 553582
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: c1(C(=O)NCc2cc3c(c([nH]c3cc2)CC)C)coc(=O)cc1
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1ccc(=O)oc1
• InChI: InChI=1S/C18H18N2O3/c1-3-15-11(2)14-8-12(4-6-16(14)20-15)9-19-18(22)13-5-7-17(21)23-10-13/h4-8,10,20H,3,9H2,1-2H3,(H,19,22)
• InChIKey: ICWKKJZWHUHOIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-oxo-2H-pyran-5-carboxamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-oxopyran-3-carboxamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-oxo-2H-pyran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.390765
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6565497
• LogD (pH = 7.4): 2.65655
• Log P: 2.65655
• 摩尔折射率: 89.2276 cm^3
• 极化性: 34.545322 Å^3
• 极化表面积: 71.19 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: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.09
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 4