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

• ChemBase编号: 371590
• 分子式: C22H19N3O4
• 平均质量: 389.40396
• 单一同位素质量: 389.1375561
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1Cc2c(c(=O)[nH]c(n2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C22H19N3O4/c26-17-7-4-8-18-19(17)15(12-29-18)22(28)25-10-9-14-16(11-25)23-20(24-21(14)27)13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2,(H,23,24,27)
• InChIKey: CLIBQJOEBHHSDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.00604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4241832
• LogD (pH = 7.4): 1.4149021
• Log P: 1.4243041
• 摩尔折射率: 107.4906 cm^3
• 极化性: 39.47336 Å^3
• 极化表面积: 91.98 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: 1.8
• LOG S: -3.58
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 2