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

• ChemBase编号: 324468
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(CCOC)CCOC
• Canonical SMILES: COCCN(Cc1cc2cc3OCOc3cc2[nH]c1=O)CCOC
• InChI: InChI=1S/C17H22N2O5/c1-21-5-3-19(4-6-22-2)10-13-7-12-8-15-16(24-11-23-15)9-14(12)18-17(13)20/h7-9H,3-6,10-11H2,1-2H3,(H,18,20)
• InChIKey: XIDJNXDPWCFQSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.57009
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4979917
• LogD (pH = 7.4): 0.26383463
• Log P: 0.94995064
• 摩尔折射率: 90.9917 cm^3
• 极化性: 34.451797 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.25
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8