N-(2-chloro-5-sulfamoylphenyl)-3-(propoxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 739618
• 分子式: C15H22ClN3O4S
• 平均质量: 375.87088
• 单一同位素质量: 375.10195488
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CC(CC2)COCCC)c(cc1)Cl)N
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)Nc1cc(ccc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C15H22ClN3O4S/c1-2-7-23-10-11-5-6-19(9-11)15(20)18-14-8-12(24(17,21)22)3-4-13(14)16/h3-4,8,11H,2,5-7,9-10H2,1H3,(H,18,20)(H2,17,21,22)
• InChIKey: BKAVJPYRHIVZTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-5-sulfamoylphenyl)-3-(propoxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-5-sulfamoylphenyl)-3-(propoxymethyl)pyrrolidine-1-carboxamide
• 别名: N-[5-(aminosulfonyl)-2-chlorophenyl]-3-(propoxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.560876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4329101
• LogD (pH = 7.4): 1.4302958
• Log P: 1.4329435
• 摩尔折射率: 94.2201 cm^3
• 极化性: 36.477303 Å^3
• 极化表面积: 101.73 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: 2
• Log P: 0.13
• LOG S: -3.36
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 6