ethyl 2-[4-(2,6-dimethylquinoline-3-carbonyl)morpholin-3-yl]acetate

• ChemBase编号: 648921
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)N2C(CC(=O)OCC)COCC2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C20H24N2O4/c1-4-26-19(23)11-16-12-25-8-7-22(16)20(24)17-10-15-9-13(2)5-6-18(15)21-14(17)3/h5-6,9-10,16H,4,7-8,11-12H2,1-3H3
• InChIKey: DOMOGJJEGZPZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(2,6-dimethylquinoline-3-carbonyl)morpholin-3-yl]acetate
• IUPAC传统名: ethyl 2-[4-(2,6-dimethylquinoline-3-carbonyl)morpholin-3-yl]acetate
• 别名: ethyl {4-[(2,6-dimethylquinolin-3-yl)carbonyl]morpholin-3-yl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.117354
• LogD (pH = 7.4): 2.132453
• Log P: 2.1326492
• 摩尔折射率: 97.5302 cm^3
• 极化性: 38.763515 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.4
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 5