3-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 678699
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN(Cc1occc1)CC=C
• Canonical SMILES: C=CCN(Cc1cc2ccccc2n(c1=O)C)Cc1ccco1
• InChI: InChI=1S/C19H20N2O2/c1-3-10-21(14-17-8-6-11-23-17)13-16-12-15-7-4-5-9-18(15)20(2)19(16)22/h3-9,11-12H,1,10,13-14H2,2H3
• InChIKey: YCULVCVNGSWDTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}-1-methylquinolin-2-one
• 别名: 3-{[allyl(2-furylmethyl)amino]methyl}-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): 0.95895296
• LogD (pH = 7.4): 2.5263925
• Log P: 2.8007038
• 摩尔折射率: 92.4199 cm^3
• 极化性: 34.946587 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.88
• 极化表面积: 38.38 Å^2
• 可自由旋转的化学键: 6