N-(cyclopropylmethyl)-4-{[(4-methyl-1,3-thiazol-2-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 596569
• 分子式: C16H19N3O3S2
• 平均质量: 365.47036
• 单一同位素质量: 365.08678348
• SMILES: S(=O)(=O)(NCc1nc(cs1)C)c1ccc(C(=O)NCC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1scc(n1)C)NCC1CC1
• InChI: InChI=1S/C16H19N3O3S2/c1-11-10-23-15(19-11)9-18-24(21,22)14-6-4-13(5-7-14)16(20)17-8-12-2-3-12/h4-7,10,12,18H,2-3,8-9H2,1H3,(H,17,20)
• InChIKey: UUCNTTKAUNYWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-4-{[(4-methyl-1,3-thiazol-2-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-4-{[(4-methyl-1,3-thiazol-2-yl)methyl]sulfamoyl}benzamide
• 别名: N-(cyclopropylmethyl)-4-({[(4-methyl-1,3-thiazol-2-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.877024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2454906
• LogD (pH = 7.4): 1.2443665
• Log P: 1.2456489
• 摩尔折射率: 92.7692 cm^3
• 极化性: 36.116238 Å^3
• 极化表面积: 88.16 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: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.96
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6