3-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 469044
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N1C(c2occc2)CCC1
• Canonical SMILES: O=C(c1cc2ccccc2n(c1=O)C)N1CCCC1c1ccco1
• InChI: InChI=1S/C19H18N2O3/c1-20-15-7-3-2-6-13(15)12-14(18(20)22)19(23)21-10-4-8-16(21)17-9-5-11-24-17/h2-3,5-7,9,11-12,16H,4,8,10H2,1H3
• InChIKey: AFFWZJIPTVJEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-1-methylquinolin-2-one
• 别名: 3-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9391451
• LogD (pH = 7.4): 1.9391453
• Log P: 1.9391453
• 摩尔折射率: 90.2997 cm^3
• 极化性: 34.138695 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.15
• 极化表面积: 55.45 Å^2
• 可自由旋转的化学键: 2