3-{[(cyclopropylcarbamoyl)methyl]sulfamoyl}-N-phenylbenzamide

• ChemBase编号: 629191
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: S(=O)(=O)(NCC(=O)NC1CC1)c1cc(C(=O)Nc2ccccc2)ccc1
• Canonical SMILES: O=C(NC1CC1)CNS(=O)(=O)c1cccc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H19N3O4S/c22-17(20-15-9-10-15)12-19-26(24,25)16-8-4-5-13(11-16)18(23)21-14-6-2-1-3-7-14/h1-8,11,15,19H,9-10,12H2,(H,20,22)(H,21,23)
• InChIKey: AHIVMYUMNOVFET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(cyclopropylcarbamoyl)methyl]sulfamoyl}-N-phenylbenzamide
• IUPAC传统名: 3-[(cyclopropylcarbamoyl)methylsulfamoyl]-N-phenylbenzamide
• 别名: 3-({[2-(cyclopropylamino)-2-oxoethyl]amino}sulfonyl)-N-phenylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.834951
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.255101
• LogD (pH = 7.4): 1.2537081
• Log P: 1.2551187
• 摩尔折射率: 98.6608 cm^3
• 极化性: 37.934364 Å^3
• 极化表面积: 104.37 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: 4
• 质子供体: 3
• Log P: 1.01
• LOG S: -2.79
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6