N-[(2-ethoxyphenyl)methyl]-N,3,5-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 501504
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1CN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)C
• InChI: InChI=1S/C21H24N2O2/c1-5-25-19-9-7-6-8-16(19)13-23(4)21(24)20-15(3)17-12-14(2)10-11-18(17)22-20/h6-12,22H,5,13H2,1-4H3
• InChIKey: ROSCCJOJDCBXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N,3,5-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N,3,5-trimethyl-1H-indole-2-carboxamide
• 别名: N-(2-ethoxybenzyl)-N,3,5-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.746752
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2404537
• LogD (pH = 7.4): 4.2404537
• Log P: 4.2404537
• 摩尔折射率: 101.8006 cm^3
• 极化性: 39.564342 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.33
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5