3-(cyclobutylsulfamoyl)-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]benzamide

• ChemBase编号: 709474
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(NC1CCC1)c1cc(C(=O)NCc2noc(c2)C2CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCC1)NCc1noc(c1)C1CC1
• InChI: InChI=1S/C18H21N3O4S/c22-18(19-11-15-10-17(25-20-15)12-7-8-12)13-3-1-6-16(9-13)26(23,24)21-14-4-2-5-14/h1,3,6,9-10,12,14,21H,2,4-5,7-8,11H2,(H,19,22)
• InChIKey: QQTNNRQVWQENIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclobutylsulfamoyl)-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]benzamide
• IUPAC传统名: 3-(cyclobutylsulfamoyl)-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]benzamide
• 别名: 3-[(cyclobutylamino)sulfonyl]-N-[(5-cyclopropylisoxazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.873457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5812061
• LogD (pH = 7.4): 1.5799322
• Log P: 1.5812232
• 摩尔折射率: 96.7754 cm^3
• 极化性: 37.28256 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: 1.95
• LOG S: -3.6
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 6