N-cyclopentyl-4-[(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 471889
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S(=O)(=O)(NCc1nocc1)c1ccc(C(=O)NC2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1ccon1)NC1CCCC1
• InChI: InChI=1S/C16H19N3O4S/c20-16(18-13-3-1-2-4-13)12-5-7-15(8-6-12)24(21,22)17-11-14-9-10-23-19-14/h5-10,13,17H,1-4,11H2,(H,18,20)
• InChIKey: UBDFBIGSZCJJTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.878404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.402445
• LogD (pH = 7.4): 1.4011849
• Log P: 1.4024613
• 摩尔折射率: 89.0333 cm^3
• 极化性: 34.412575 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: 1.2
• LOG S: -2.77
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5