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

• ChemBase编号: 359824
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: S(=O)(=O)(NCc1nc(sc1)C)c1cc(C(=O)NC2CCCC2)ccc1
• Canonical SMILES: Cc1scc(n1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C17H21N3O3S2/c1-12-19-15(11-24-12)10-18-25(22,23)16-8-4-5-13(9-16)17(21)20-14-6-2-3-7-14/h4-5,8-9,11,14,18H,2-3,6-7,10H2,1H3,(H,20,21)
• InChIKey: FJAOTCNWRLITFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.864407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8188045
• LogD (pH = 7.4): 1.8184433
• Log P: 1.8197734
• 摩尔折射率: 97.2404 cm^3
• 极化性: 37.945656 Å^3
• 极化表面积: 88.16 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: 2.17
• LOG S: -3.82
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5