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

• ChemBase编号: 486535
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(NCc1noc(c1)C)c1cc(C(=O)NC2CCCC2)ccc1
• Canonical SMILES: Cc1onc(c1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C17H21N3O4S/c1-12-9-15(20-24-12)11-18-25(22,23)16-8-4-5-13(10-16)17(21)19-14-6-2-3-7-14/h4-5,8-10,14,18H,2-3,6-7,11H2,1H3,(H,19,21)
• InChIKey: CQZLZSNBMOLTLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.864227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6020045
• LogD (pH = 7.4): 1.600704
• Log P: 1.6020226
• 摩尔折射率: 94.183 cm^3
• 极化性: 36.167274 Å^3
• 极化表面积: 101.3 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: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.23
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5