N-(2-methoxyethyl)-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 765474
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N(Cc1sc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]c2c(c1C)cccc2)Cc1ccc(s1)C
• InChI: InChI=1S/C19H22N2O2S/c1-13-8-9-15(24-13)12-21(10-11-23-3)19(22)18-14(2)16-6-4-5-7-17(16)20-18/h4-9,20H,10-12H2,1-3H3
• InChIKey: GSZPLULDYOAYII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-3-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide
• 别名: N-(2-methoxyethyl)-3-methyl-N-[(5-methyl-2-thienyl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.506834
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0396624
• LogD (pH = 7.4): 4.0396624
• Log P: 4.0396624
• 摩尔折射率: 98.5373 cm^3
• 极化性: 38.196404 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: 2.39
• LOG S: -3.74
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 6