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

• ChemBase编号: 601113
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(C(c1ncccc1)C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C19H19N3O3/c1-12(15-5-3-4-6-20-15)22(2)10-14-7-13-8-17-18(25-11-24-17)9-16(13)21-19(14)23/h3-9,12H,10-11H2,1-2H3,(H,21,23)
• InChIKey: XGBOGUWDQNSUCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5700245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50882
• LogD (pH = 7.4): 1.9922476
• Log P: 2.2009385
• 摩尔折射率: 95.3321 cm^3
• 极化性: 36.199608 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.68
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4