4-methyl-2-(propan-2-yl)-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 819483
• 分子式: C15H19N3O3S2
• 平均质量: 353.45966
• 单一同位素质量: 353.08678348
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H19N3O3S2/c1-9(2)15-18-10(3)13(22-15)14(19)17-8-11-4-6-12(7-5-11)23(16,20)21/h4-7,9H,8H2,1-3H3,(H,17,19)(H2,16,20,21)
• InChIKey: FHXLZHPJTJQOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-5-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.217141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6671904
• LogD (pH = 7.4): 1.6666689
• Log P: 1.6672553
• 摩尔折射率: 90.0297 cm^3
• 极化性: 34.93744 Å^3
• 极化表面积: 102.15 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: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.21
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 5