3-(2-amino-1,3-thiazol-4-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]propanamide

• ChemBase编号: 662612
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CCc1nc(sc1)N)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CCc1csc(n1)N)C
• InChI: InChI=1S/C19H24N4OS/c1-4-16-12(3)15-8-11(2)7-13(18(15)23-16)9-21-17(24)6-5-14-10-25-19(20)22-14/h7-8,10,23H,4-6,9H2,1-3H3,(H2,20,22)(H,21,24)
• InChIKey: XWLKFBDXGBAKTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]propanamide
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]propanamide
• 别名: 3-(2-amino-1,3-thiazol-4-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.570066
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.371371
• LogD (pH = 7.4): 3.4316616
• Log P: 3.4324906
• 摩尔折射率: 103.099 cm^3
• 极化性: 39.727356 Å^3
• 极化表面积: 83.8 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: 3
• Log P: 2.86
• LOG S: -4.23
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6