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

• ChemBase编号: 691494
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cc2c([nH]1)cccc2)Cc1sccc1C)C
• InChI: InChI=1S/C19H23N3OS/c1-14-8-11-24-18(14)13-22(10-9-21(2)3)19(23)17-12-15-6-4-5-7-16(15)20-17/h4-8,11-12,20H,9-10,13H2,1-3H3
• InChIKey: OPFBICIWFVVSLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.31967
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.60558754
• LogD (pH = 7.4): 2.3610528
• Log P: 3.4594219
• 摩尔折射率: 100.4566 cm^3
• 极化性: 39.117184 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: 3.8
• LOG S: -4.93
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6