4-{[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]sulfamoyl}-N-(propan-2-yl)benzamide

• ChemBase编号: 445044
• 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)C1CC1)c1ccc(C(=O)NC(C)C)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)S(=O)(=O)NCc1noc(c1)C1CC1)C
• InChI: InChI=1S/C17H21N3O4S/c1-11(2)19-17(21)13-5-7-15(8-6-13)25(22,23)18-10-14-9-16(24-20-14)12-3-4-12/h5-9,11-12,18H,3-4,10H2,1-2H3,(H,19,21)
• InChIKey: SFZNZDDDULFEIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.878566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.444456
• LogD (pH = 7.4): 1.4431971
• Log P: 1.444473
• 摩尔折射率: 94.1306 cm^3
• 极化性: 36.166725 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.24
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 6