4-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase编号: 330301
• 分子式: C19H15FN2O3
• 平均质量: 338.3324032
• 单一同位素质量: 338.10667057
• SMILES: c1(C(=O)N2c3c(OCC2)cccc3)cc(no1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(c1)C(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C19H15FN2O3/c20-14-7-5-13(6-8-14)11-15-12-18(25-21-15)19(23)22-9-10-24-17-4-2-1-3-16(17)22/h1-8,12H,9-11H2
• InChIKey: NVEUDLKQRFILOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC传统名: 4-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}-2,3-dihydro-1,4-benzoxazine
• 别名: 4-{[3-(4-fluorobenzyl)-5-isoxazolyl]carbonyl}-3,4-dihydro-2H-1,4-benzoxazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9929588
• LogD (pH = 7.4): 2.992959
• Log P: 2.992959
• 摩尔折射率: 90.0509 cm^3
• 极化性: 33.616276 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.15
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3