7-(5-phenyl-1,2-oxazole-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 507774
• 分子式: C17H14N4O3
• 平均质量: 322.31806
• 单一同位素质量: 322.10659033
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C17H14N4O3/c22-16-12-6-7-21(9-14(12)18-10-19-16)17(23)13-8-15(24-20-13)11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,18,19,22)
• InChIKey: QRLTUIOJQYCRQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-phenyl-1,2-oxazole-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-phenyl-1,2-oxazole-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-phenylisoxazol-3-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62677795
• LogD (pH = 7.4): 0.62269026
• Log P: 0.6268352
• 摩尔折射率: 87.5997 cm^3
• 极化性: 33.250828 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.48
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2