N,3,5,7-tetramethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 633771
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C20H25N3OS/c1-11(2)19-21-15(10-25-19)9-23(6)20(24)18-14(5)16-8-12(3)7-13(4)17(16)22-18/h7-8,10-11,22H,9H2,1-6H3
• InChIKey: ULCHNMHJBDYBML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5,7-tetramethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.05314
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.660996
• LogD (pH = 7.4): 4.6615825
• Log P: 4.66159
• 摩尔折射率: 103.9583 cm^3
• 极化性: 40.155125 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.27
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4