N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 342491
• 分子式: C19H20ClN3O2S
• 平均质量: 389.899
• 单一同位素质量: 389.09647558
• SMILES: N1(C(=O)CC(C1)NC(=O)CSc1ncccc1)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)CCc1cccc(c1)Cl)CSc1ccccn1
• InChI: InChI=1S/C19H20ClN3O2S/c20-15-5-3-4-14(10-15)7-9-23-12-16(11-19(23)25)22-17(24)13-26-18-6-1-2-8-21-18/h1-6,8,10,16H,7,9,11-13H2,(H,22,24)
• InChIKey: XEXPRBDGVQYTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.38525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4196095
• LogD (pH = 7.4): 2.4224217
• Log P: 2.4224577
• 摩尔折射率: 104.1978 cm^3
• 极化性: 40.38471 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.42
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7