4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 864855
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(C(=O)N2CCN(C(=O)c3occc3)CC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C20H19N3O4/c1-13-4-5-16-14(11-13)15(12-18(24)21-16)19(25)22-6-8-23(9-7-22)20(26)17-3-2-10-27-17/h2-5,10-12H,6-9H2,1H3,(H,21,24)
• InChIKey: RGKALHRPNCQDIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-6-methyl-1H-quinolin-2-one
• 别名: 4-{[4-(2-furoyl)piperazin-1-yl]carbonyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.629246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.230495
• LogD (pH = 7.4): 1.2304952
• Log P: 1.2304955
• 摩尔折射率: 101.3179 cm^3
• 极化性: 36.941574 Å^3
• 极化表面积: 82.86 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.55
• 极化表面积: 86.62 Å^2
• 可自由旋转的化学键: 2