3-{[1-(ethylcarbamoyl)ethyl]sulfamoyl}-N-(1-propylcyclopropyl)benzamide

• ChemBase编号: 682575
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(NC(C(=O)NCC)C)c1cc(C(=O)NC2(CC2)CCC)ccc1
• Canonical SMILES: CCNC(=O)C(NS(=O)(=O)c1cccc(c1)C(=O)NC1(CCC)CC1)C
• InChI: InChI=1S/C18H27N3O4S/c1-4-9-18(10-11-18)20-17(23)14-7-6-8-15(12-14)26(24,25)21-13(3)16(22)19-5-2/h6-8,12-13,21H,4-5,9-11H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: COBOJAHWBPAYFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(ethylcarbamoyl)ethyl]sulfamoyl}-N-(1-propylcyclopropyl)benzamide
• IUPAC传统名: 3-{[1-(ethylcarbamoyl)ethyl]sulfamoyl}-N-(1-propylcyclopropyl)benzamide
• 别名: 3-({[2-(ethylamino)-1-methyl-2-oxoethyl]amino}sulfonyl)-N-(1-propylcyclopropyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.845665
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4107727
• LogD (pH = 7.4): 1.409414
• Log P: 1.4107902
• 摩尔折射率: 100.1081 cm^3
• 极化性: 39.21814 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.47
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 8