4-(3-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-3-oxopropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 686025
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)CCN1C(=O)COc3c1cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C19H20N4O4/c1-12-20-14-10-22(8-6-13(14)19(26)21-12)17(24)7-9-23-15-4-2-3-5-16(15)27-11-18(23)25/h2-5H,6-11H2,1H3,(H,20,21,26)
• InChIKey: CLFUFVYBFLLGBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-3-oxopropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-(3-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}-3-oxopropyl)-2H-1,4-benzoxazin-3-one
• 别名: 2-methyl-7-[3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.939317
• LogD (pH = 7.4): -0.94498765
• Log P: -0.939241
• 摩尔折射率: 97.4173 cm^3
• 极化性: 36.92237 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.78
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 3