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

• ChemBase编号: 787049
• 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(CCC1OCCCC1)C
• Canonical SMILES: CN(Cc1cc2cc3OCOc3cc2[nH]c1=O)CCC1CCCCO1
• InChI: InChI=1S/C19H24N2O4/c1-21(6-5-15-4-2-3-7-23-15)11-14-8-13-9-17-18(25-12-24-17)10-16(13)20-19(14)22/h8-10,15H,2-7,11-12H2,1H3,(H,20,22)
• InChIKey: OZFBJLYXNBKACY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.570224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1570212
• LogD (pH = 7.4): 0.49628878
• Log P: 1.9670191
• 摩尔折射率: 96.6258 cm^3
• 极化性: 36.68781 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: 2.78
• LOG S: -4.08
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 5