N-[(4-ethoxyphenyl)methyl]-N-ethyl-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 649117
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1ccc(cc1)OCC)CC
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)CC
• InChI: InChI=1S/C22H26N2O2/c1-5-24(14-17-8-10-18(11-9-17)26-6-2)22(25)21-16(4)19-13-15(3)7-12-20(19)23-21/h7-13,23H,5-6,14H2,1-4H3
• InChIKey: NNFWQPOMRDZPCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethoxyphenyl)methyl]-N-ethyl-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(4-ethoxyphenyl)methyl]-N-ethyl-3,5-dimethyl-1H-indole-2-carboxamide
• 别名: N-(4-ethoxybenzyl)-N-ethyl-3,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.741668
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.597262
• LogD (pH = 7.4): 4.597262
• Log P: 4.597262
• 摩尔折射率: 106.5492 cm^3
• 极化性: 41.410076 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.88
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 6