methyl 2-[3-oxo-4-(pyrimidin-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate

• ChemBase编号: 588536
• 分子式: C16H15N3O4
• 平均质量: 313.308
• 单一同位素质量: 313.10625598
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1cncnc1
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1cncnc1
• InChI: InChI=1S/C16H15N3O4/c1-22-15(20)6-14-16(21)19(9-11-7-17-10-18-8-11)12-4-2-3-5-13(12)23-14/h2-5,7-8,10,14H,6,9H2,1H3
• InChIKey: MOTOQRHWHGOXLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-oxo-4-(pyrimidin-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate
• IUPAC传统名: methyl 2-[3-oxo-4-(pyrimidin-5-ylmethyl)-2H-1,4-benzoxazin-2-yl]acetate
• 别名: methyl [3-oxo-4-(pyrimidin-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4924647
• LogD (pH = 7.4): 0.49248886
• Log P: 0.49248916
• 摩尔折射率: 80.5163 cm^3
• 极化性: 31.143854 Å^3
• 极化表面积: 81.62 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: 6
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.07
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 5