ethyl 2-[4-(8-fluoroquinoline-2-carbonyl)morpholin-3-yl]acetate

• ChemBase编号: 614923
• 分子式: C18H19FN2O4
• 平均质量: 346.3528632
• 单一同位素质量: 346.13288532
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C(CC(=O)OCC)COCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H19FN2O4/c1-2-25-16(22)10-13-11-24-9-8-21(13)18(23)15-7-6-12-4-3-5-14(19)17(12)20-15/h3-7,13H,2,8-11H2,1H3
• InChIKey: YPKHUNCCZZEGDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(8-fluoroquinoline-2-carbonyl)morpholin-3-yl]acetate
• IUPAC传统名: ethyl 2-[4-(8-fluoroquinoline-2-carbonyl)morpholin-3-yl]acetate
• 别名: ethyl {4-[(8-fluoroquinolin-2-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): 2.0164099
• LogD (pH = 7.4): 2.0164099
• Log P: 2.0164099
• 摩尔折射率: 87.7419 cm^3
• 极化性: 34.94436 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: 2.21
• LOG S: -3.62
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 5