3-[(3-methoxypyrrolidin-1-yl)sulfonyl]-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 421890
• 分子式: C17H20N2O4S2
• 平均质量: 380.4817
• 单一同位素质量: 380.08644913
• SMILES: S(=O)(=O)(N1CC(CC1)OC)c1cc(C(=O)NCc2cscc2)ccc1
• Canonical SMILES: COC1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCc1ccsc1
• InChI: InChI=1S/C17H20N2O4S2/c1-23-15-5-7-19(11-15)25(21,22)16-4-2-3-14(9-16)17(20)18-10-13-6-8-24-12-13/h2-4,6,8-9,12,15H,5,7,10-11H2,1H3,(H,18,20)
• InChIKey: JRURPTRLVHMHSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxypyrrolidin-1-yl)sulfonyl]-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 3-(3-methoxypyrrolidin-1-ylsulfonyl)-N-(thiophen-3-ylmethyl)benzamide
• 别名: 3-[(3-methoxypyrrolidin-1-yl)sulfonyl]-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.919006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5070864
• LogD (pH = 7.4): 1.5070864
• Log P: 1.5070865
• 摩尔折射率: 97.3129 cm^3
• 极化性: 37.761574 Å^3
• 极化表面积: 75.71 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: 1.79
• LOG S: -3.5
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5