N-[2-(dimethylamino)-1-phenylethyl]-3-ethyl-N-methyl-1H-indole-2-carboxamide

• ChemBase编号: 581113
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1(C(=O)N(C(CN(C)C)c2ccccc2)C)[nH]c2c(c1CC)cccc2
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N(C(c1ccccc1)CN(C)C)C
• InChI: InChI=1S/C22H27N3O/c1-5-17-18-13-9-10-14-19(18)23-21(17)22(26)25(4)20(15-24(2)3)16-11-7-6-8-12-16/h6-14,20,23H,5,15H2,1-4H3
• InChIKey: IAKWOOJZAXYUCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-1-phenylethyl]-3-ethyl-N-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-1-phenylethyl]-3-ethyl-N-methyl-1H-indole-2-carboxamide
• 别名: N-[2-(dimethylamino)-1-phenylethyl]-3-ethyl-N-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.394709
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4781232
• LogD (pH = 7.4): 3.250769
• Log P: 4.050876
• 摩尔折射率: 107.8379 cm^3
• 极化性: 42.374985 Å^3
• 极化表面积: 39.34 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: 2.88
• LOG S: -4.21
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6