4-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}pyridine

• ChemBase编号: 724926
• 分子式: C16H12N2O2
• 平均质量: 264.27868
• 单一同位素质量: 264.08987763
• SMILES: c12c(nc(cc1c1ccncc1)C)cc1c(c2)OCO1
• Canonical SMILES: Cc1nc2cc3OCOc3cc2c(c1)c1ccncc1
• InChI: InChI=1S/C16H12N2O2/c1-10-6-12(11-2-4-17-5-3-11)13-7-15-16(20-9-19-15)8-14(13)18-10/h2-8H,9H2,1H3
• InChIKey: JWLMIMHVQUKQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}pyridine
• IUPAC传统名: 4-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}pyridine
• 别名: 6-methyl-8-pyridin-4-yl[1,3]dioxolo[4,5-g]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9852097
• LogD (pH = 7.4): 2.3093255
• Log P: 2.315057
• 摩尔折射率: 73.317 cm^3
• 极化性: 31.271584 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.88
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 1