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

• ChemBase编号: 836572
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: N1(C(=O)CC(NC(=O)Cc2cnccc2)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1cccc(c1)Cl)Cc1cccnc1
• InChI: InChI=1S/C19H20ClN3O2/c20-16-5-1-3-14(9-16)6-8-23-13-17(11-19(23)25)22-18(24)10-15-4-2-7-21-12-15/h1-5,7,9,12,17H,6,8,10-11,13H2,(H,22,24)
• InChIKey: WTCOZTZTZBTWPW-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-3-yl)acetamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(pyridin-3-yl)acetamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.55956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5898395
• LogD (pH = 7.4): 1.6697348
• Log P: 1.6708819
• 摩尔折射率: 96.2008 cm^3
• 极化性: 37.316414 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.63
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6