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

• ChemBase编号: 382641
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: C(=O)(c1c(nccc1)OC)NC1CC(=O)N(C1)CCc1cc(Cl)ccc1
• Canonical SMILES: COc1ncccc1C(=O)NC1CN(C(=O)C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C19H20ClN3O3/c1-26-19-16(6-3-8-21-19)18(25)22-15-11-17(24)23(12-15)9-7-13-4-2-5-14(20)10-13/h2-6,8,10,15H,7,9,11-12H2,1H3,(H,22,25)
• InChIKey: FBWQRRFGJZYNME-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-methoxypyridine-3-carboxamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methoxypyridine-3-carboxamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-methoxynicotinamide

理论计算性质

JChem

• Acid pKa: 13.194846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.127437
• LogD (pH = 7.4): 2.1275012
• Log P: 2.1275027
• 摩尔折射率: 98.9261 cm^3
• 极化性: 37.816063 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.46
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5