3-({1-[(5-ethylthiophen-2-yl)sulfonyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 469329
• 分子式: C18H22N2O3S2
• 平均质量: 378.50888
• 单一同位素质量: 378.10718457
• SMILES: S(=O)(=O)(c1sc(cc1)CC)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: CCc1ccc(s1)S(=O)(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C18H22N2O3S2/c1-2-16-6-7-17(24-16)25(22,23)20-9-8-14(12-20)10-13-4-3-5-15(11-13)18(19)21/h3-7,11,14H,2,8-10,12H2,1H3,(H2,19,21)
• InChIKey: XOFBMQJLIZLEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(5-ethylthiophen-2-yl)sulfonyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-{[1-(5-ethylthiophen-2-ylsulfonyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-({1-[(5-ethyl-2-thienyl)sulfonyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2632787
• LogD (pH = 7.4): 3.2632794
• Log P: 3.2632794
• 摩尔折射率: 99.6423 cm^3
• 极化性: 38.823402 Å^3
• 极化表面积: 80.47 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.5
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 5