N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 633273
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCc1nc(sc1)N(C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C19H24N4OS/c1-11-6-7-12(2)18-17(11)15(13(3)21-18)8-16(24)20-9-14-10-25-19(22-14)23(4)5/h6-7,10,21H,8-9H2,1-5H3,(H,20,24)
• InChIKey: OASLQXPBSFFKMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.332823
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6095114
• LogD (pH = 7.4): 3.60992
• Log P: 3.6099253
• 摩尔折射率: 103.6038 cm^3
• 极化性: 39.728683 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.99
• LOG S: -3.5
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5