N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-1,6-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 400679
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(n(c2c(c1)ccc(c2)C)C)C(=O)N(Cc1cc(OCC)ccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cc2c(n1C)cc(cc2)C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C22H26N2O3/c1-4-27-19-7-5-6-17(13-19)15-24(10-11-25)22(26)21-14-18-9-8-16(2)12-20(18)23(21)3/h5-9,12-14,25H,4,10-11,15H2,1-3H3
• InChIKey: JGNLEJQGSOTJII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-1,6-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-1,6-dimethylindole-2-carboxamide
• 别名: N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)-1,6-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2606065
• LogD (pH = 7.4): 3.2606065
• Log P: 3.2606065
• 摩尔折射率: 107.9484 cm^3
• 极化性: 41.998615 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.08
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 7