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

• ChemBase编号: 499786
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C(c2c(C)cccc2)CCC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C19H22N2O2/c1-3-20-12-10-15(13-18(20)22)19(23)21-11-6-9-17(21)16-8-5-4-7-14(16)2/h4-5,7-8,10,12-13,17H,3,6,9,11H2,1-2H3
• InChIKey: SBIDWMWVDBIWOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3762677
• LogD (pH = 7.4): 2.3762684
• Log P: 2.3762684
• 摩尔折射率: 92.1704 cm^3
• 极化性: 34.664486 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.07
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3