N-(furan-3-ylmethyl)-N-methyl-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 708706
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N(Cc1cocc1)C
• Canonical SMILES: O=C(N(Cc1cocc1)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C18H18N2O3/c1-13-9-17(21)15-5-3-4-6-16(15)20(13)11-18(22)19(2)10-14-7-8-23-12-14/h3-9,12H,10-11H2,1-2H3
• InChIKey: BMRMDIVQLDIPRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-2-(2-methyl-4-oxoquinolin-1-yl)acetamide
• 别名: N-(3-furylmethyl)-N-methyl-2-(2-methyl-4-oxoquinolin-1(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.977318
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9710455
• LogD (pH = 7.4): 1.9710466
• Log P: 1.9710466
• 摩尔折射率: 89.8988 cm^3
• 极化性: 32.9454 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.2
• 极化表面积: 55.45 Å^2
• 可自由旋转的化学键: 4