N-ethyl-1-{3-[ethyl(methyl)carbamoyl]benzenesulfonyl}pyrrolidine-3-carboxamide

• ChemBase编号: 317833
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1CC(C(=O)NCC)CC1)c1cc(C(=O)N(CC)C)ccc1
• Canonical SMILES: CCNC(=O)C1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)N(CC)C
• InChI: InChI=1S/C17H25N3O4S/c1-4-18-16(21)14-9-10-20(12-14)25(23,24)15-8-6-7-13(11-15)17(22)19(3)5-2/h6-8,11,14H,4-5,9-10,12H2,1-3H3,(H,18,21)
• InChIKey: MQGQAJXASZMVPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{3-[ethyl(methyl)carbamoyl]benzenesulfonyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-{3-[ethyl(methyl)carbamoyl]benzenesulfonyl}pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-[(3-{[ethyl(methyl)amino]carbonyl}phenyl)sulfonyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.693891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23941982
• LogD (pH = 7.4): 0.23941992
• Log P: 0.23941994
• 摩尔折射率: 96.7241 cm^3
• 极化性: 37.385582 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.26
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5