3-(1H-indol-3-yl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide

• ChemBase编号: 688201
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c1(nccs1)C(N(C(=O)CCc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(N(C(c1nccs1)C)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H19N3OS/c1-12(17-18-9-10-22-17)20(2)16(21)8-7-13-11-19-15-6-4-3-5-14(13)15/h3-6,9-12,19H,7-8H2,1-2H3
• InChIKey: ZDXFFOBRVZAAFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(1H-indol-3-yl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide
• 别名: 3-(1H-indol-3-yl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8197637
• LogD (pH = 7.4): 2.819929
• Log P: 2.8199308
• 摩尔折射率: 88.3106 cm^3
• 极化性: 35.155575 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.94
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5