7-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 375349
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)CCc1cc(no1)O)CC2)C)C
• Canonical SMILES: Oc1noc(c1)CCC(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H20N4O4/c1-10-17-13-6-8-20(7-5-12(13)16(23)19(10)2)15(22)4-3-11-9-14(21)18-24-11/h9H,3-8H2,1-2H3,(H,18,21)
• InChIKey: LSLXUWUYZGEWIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[3-(3-hydroxyisoxazol-5-yl)propanoyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 5.969509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63946253
• LogD (pH = 7.4): -1.8499813
• Log P: -0.51418716
• 摩尔折射率: 88.1889 cm^3
• 极化性: 32.41172 Å^3
• 极化表面积: 99.24 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: 6
• 质子供体: 1
• Log P: -1.56
• LOG S: -1.6
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 3