8-methoxy-2-methyl-5-[5-(morpholine-4-carbonyl)pyridin-2-yl]quinoline

• ChemBase编号: 527150
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: C(=O)(c1cnc(c2c3c(nc(cc3)C)c(cc2)OC)cc1)N1CCOCC1
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ccc(cn1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H21N3O3/c1-14-3-5-17-16(6-8-19(26-2)20(17)23-14)18-7-4-15(13-22-18)21(25)24-9-11-27-12-10-24/h3-8,13H,9-12H2,1-2H3
• InChIKey: IEBVZJRWRRMTGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-5-[5-(morpholine-4-carbonyl)pyridin-2-yl]quinoline
• IUPAC传统名: 8-methoxy-2-methyl-5-[5-(morpholine-4-carbonyl)pyridin-2-yl]quinoline
• 别名: 8-methoxy-2-methyl-5-[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.996283
• LogD (pH = 7.4): 1.999454
• Log P: 1.9994946
• 摩尔折射率: 101.5876 cm^3
• 极化性: 41.459347 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.28
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3