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

• ChemBase编号: 586563
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(CC1CCOCC1)CC
• Canonical SMILES: CCN(Cc1cc2cc3OCOc3cc2[nH]c1=O)CC1CCOCC1
• InChI: InChI=1S/C19H24N2O4/c1-2-21(10-13-3-5-23-6-4-13)11-15-7-14-8-17-18(25-12-24-17)9-16(14)20-19(15)22/h7-9,13H,2-6,10-12H2,1H3,(H,20,22)
• InChIKey: SJPAZDHDXNRQQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.570264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5949848
• LogD (pH = 7.4): -0.42745864
• Log P: 1.8224965
• 摩尔折射率: 96.9468 cm^3
• 极化性: 36.68781 Å^3
• 极化表面积: 60.03 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.12
• 极化表面积: 63.79 Å^2