N-[2-(dimethylsulfamoyl)ethyl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 598479
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: C1(C(C1)(C)C)(C(=O)NCCS(=O)(=O)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26N2O4S/c1-16(2)12-17(16,13-6-8-14(23-5)9-7-13)15(20)18-10-11-24(21,22)19(3)4/h6-9H,10-12H2,1-5H3,(H,18,20)
• InChIKey: DVGKDGLPOHNWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-1-(4-methoxyphenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.187498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98516405
• LogD (pH = 7.4): 0.98516405
• Log P: 0.98516405
• 摩尔折射率: 92.8598 cm^3
• 极化性: 37.076473 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 1.8
• LOG S: -3.32
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6