7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 821178
• 分子式: C18H16ClN3O4
• 平均质量: 373.79034
• 单一同位素质量: 373.08293369
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1oc3c(c1)cc(cc3OC)Cl)CC2
• Canonical SMILES: COc1cc(Cl)cc2c1oc(c2)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C18H16ClN3O4/c1-9-20-13-8-22(4-3-12(13)17(23)21-9)18(24)15-6-10-5-11(19)7-14(25-2)16(10)26-15/h5-7H,3-4,8H2,1-2H3,(H,20,21,23)
• InChIKey: LKYDYJFVYQLCHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8833358
• LogD (pH = 7.4): 0.87766296
• Log P: 0.8834096
• 摩尔折射率: 95.9931 cm^3
• 极化性: 36.969315 Å^3
• 极化表面积: 84.14 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: 1.13
• LOG S: -2.89
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 2