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

• ChemBase编号: 584732
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: n1c(scc1CN(C(=O)Cc1c[nH]c2c1cccc2)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N3OS/c1-12(2)18-20-14(11-23-18)10-21(3)17(22)8-13-9-19-16-7-5-4-6-15(13)16/h4-7,9,11-12,19H,8,10H2,1-3H3
• InChIKey: VWELHWCGDWXFJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1808958
• LogD (pH = 7.4): 3.1814828
• Log P: 3.1814902
• 摩尔折射率: 93.0086 cm^3
• 极化性: 36.91316 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: 2.46
• LOG S: -3.69
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5