5-methoxy-2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 754250
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: N1(C(=O)c2cc(=O)c(c[nH]2)OC)C(c2c(C)cccc2)CCC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C18H20N2O3/c1-12-6-3-4-7-13(12)15-8-5-9-20(15)18(22)14-10-16(21)17(23-2)11-19-14/h3-4,6-7,10-11,15H,5,8-9H2,1-2H3,(H,19,21)
• InChIKey: FLMRUPBDJCKOEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-methoxy-2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyridin-4-one
• 别名: 5-methoxy-2-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}pyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.233973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.111173
• LogD (pH = 7.4): 2.1052341
• Log P: 2.1112497
• 摩尔折射率: 90.1209 cm^3
• 极化性: 33.518887 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.02
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3