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

• ChemBase编号: 513700
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(c1ccccn1)N(Cc1cc2cc3OCOc3cc2[nH]c1=O)C
• InChI: InChI=1S/C20H21N3O4/c1-23(17(11-25-2)15-5-3-4-6-21-15)10-14-7-13-8-18-19(27-12-26-18)9-16(13)22-20(14)24/h3-9,17H,10-12H2,1-2H3,(H,22,24)
• InChIKey: QDDZRKPEZZFSGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.570012
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.54749006
• LogD (pH = 7.4): 1.7135066
• Log P: 1.797155
• 摩尔折射率: 101.627 cm^3
• 极化性: 38.742645 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.06
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 6