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

• ChemBase编号: 717896
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c1(oc(c2c3c(nc(cc3)C)c(cc2)OC)cc1)C(=O)N1CCOCC1
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ccc(o1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H20N2O4/c1-13-3-4-15-14(5-6-17(24-2)19(15)21-13)16-7-8-18(26-16)20(23)22-9-11-25-12-10-22/h3-8H,9-12H2,1-2H3
• InChIKey: JTODRDCEJHLVRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8094914
• LogD (pH = 7.4): 1.8115383
• Log P: 1.8115644
• 摩尔折射率: 96.3849 cm^3
• 极化性: 39.216927 Å^3
• 极化表面积: 64.8 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: 2.75
• LOG S: -4.12
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 3