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

• ChemBase编号: 474007
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N(Cc1nc(no1)C)C)c1cc(C(=O)NC2CCCC2)ccc1
• Canonical SMILES: Cc1noc(n1)CN(S(=O)(=O)c1cccc(c1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C17H22N4O4S/c1-12-18-16(25-20-12)11-21(2)26(23,24)15-9-5-6-13(10-15)17(22)19-14-7-3-4-8-14/h5-6,9-10,14H,3-4,7-8,11H2,1-2H3,(H,19,22)
• InChIKey: MIMSUKCHQVVEKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.112766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6289366
• LogD (pH = 7.4): 1.6289368
• Log P: 1.6289369
• 摩尔折射率: 97.5777 cm^3
• 极化性: 37.163567 Å^3
• 极化表面积: 105.4 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: 1
• Log P: 1.91
• LOG S: -3.59
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5