N-cyclopentyl-3-{[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 458875
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NC(c1nnc(o1)C)C)c1cc(C(=O)NC2CCCC2)ccc1
• Canonical SMILES: Cc1nnc(o1)C(NS(=O)(=O)c1cccc(c1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C17H22N4O4S/c1-11(17-20-19-12(2)25-17)21-26(23,24)15-9-5-6-13(10-15)16(22)18-14-7-3-4-8-14/h5-6,9-11,14,21H,3-4,7-8H2,1-2H3,(H,18,22)
• InChIKey: BNQIZZASEVACCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopentyl-3-{[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopentyl-3-({[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.847996
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.70286167
• LogD (pH = 7.4): 0.7015103
• Log P: 0.70287913
• 摩尔折射率: 97.3007 cm^3
• 极化性: 37.163918 Å^3
• 极化表面积: 114.19 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: 6
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.28
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 5