4-{2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 709208
• 分子式: C22H21FN2O3
• 平均质量: 380.4121432
• 单一同位素质量: 380.15362076
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(F)ccc2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C22H21FN2O3/c1-24-20-8-3-2-7-18(20)19(13-21(24)26)22(27)25-9-10-28-17(14-25)12-15-5-4-6-16(23)11-15/h2-8,11,13,17H,9-10,12,14H2,1H3
• InChIKey: ZOEVIQPZQKCPIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-{2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl}-1-methylquinolin-2-one
• 别名: 4-{[2-(3-fluorobenzyl)-4-morpholinyl]carbonyl}-1-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5898073
• LogD (pH = 7.4): 2.589808
• Log P: 2.589808
• 摩尔折射率: 104.3386 cm^3
• 极化性: 39.469353 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.93
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3