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

• ChemBase编号: 862004
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(CC1OCCC1)CC
• Canonical SMILES: CCN(Cc1cc2cc3OCOc3cc2[nH]c1=O)CC1CCCO1
• InChI: InChI=1S/C18H22N2O4/c1-2-20(10-14-4-3-5-22-14)9-13-6-12-7-16-17(24-11-23-16)8-15(12)19-18(13)21/h6-8,14H,2-5,9-11H2,1H3,(H,19,21)
• InChIKey: YPHNOQQVBBKTIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.57011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0839416
• LogD (pH = 7.4): 0.6610601
• Log P: 1.8192986
• 摩尔折射率: 91.908 cm^3
• 极化性: 34.850414 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.68
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 5