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

• ChemBase编号: 716893
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)CCCc1cnccc1
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)CCCc1cccnc1
• InChI: InChI=1S/C19H20N2O4/c1-24-18(22)12-17-19(23)21(15-8-2-3-9-16(15)25-17)11-5-7-14-6-4-10-20-13-14/h2-4,6,8-10,13,17H,5,7,11-12H2,1H3
• InChIKey: PLXQDCXGHPTTQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8391017
• LogD (pH = 7.4): 1.9302258
• Log P: 1.9315569
• 摩尔折射率: 91.0511 cm^3
• 极化性: 35.67783 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.31
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 7