7-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 773038
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(C(c1occc1)C)C
• Canonical SMILES: CN(C(c1ccco1)C)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C18H18N2O4/c1-11(15-4-3-5-22-15)20(2)9-13-6-12-7-16-17(24-10-23-16)8-14(12)19-18(13)21/h3-8,11H,9-10H2,1-2H3,(H,19,21)
• InChIKey: YMMNZRGIJGUJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-{[[1-(2-furyl)ethyl](methyl)amino]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• LogD (pH = 7.4): 1.5745939
• Log P: 2.2451966
• 摩尔折射率: 90.327 cm^3
• 极化性: 33.977234 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.5700245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1848539

Provided by Chembridge

• Log P: 3.37
• LOG S: -4.46
• 极化表面积: 67.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1