methyl 2-{4-[2-(4-fluorophenyl)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

• ChemBase编号: 525473
• 分子式: C19H18FNO4
• 平均质量: 343.3489232
• 单一同位素质量: 343.12198628
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)CCc1ccc(F)cc1
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H18FNO4/c1-24-18(22)12-17-19(23)21(15-4-2-3-5-16(15)25-17)11-10-13-6-8-14(20)9-7-13/h2-9,17H,10-12H2,1H3
• InChIKey: LRMANFGFMLTDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[2-(4-fluorophenyl)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
• IUPAC传统名: methyl 2-{4-[2-(4-fluorophenyl)ethyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• 别名: methyl {4-[2-(4-fluorophenyl)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8473628
• LogD (pH = 7.4): 2.8473628
• Log P: 2.8473628
• 摩尔折射率: 88.8234 cm^3
• 极化性: 34.422554 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.71
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6