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

• ChemBase编号: 399433
• 分子式: C18H16ClN3O3
• 平均质量: 357.79094
• 单一同位素质量: 357.08801907
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)Cc1c3c(oc1)cc(c(c3)Cl)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C18H16ClN3O3/c1-10-4-16-13(6-14(10)19)11(8-25-16)5-17(23)22-3-2-12-15(7-22)20-9-21-18(12)24/h4,6,8-9H,2-3,5,7H2,1H3,(H,20,21,24)
• InChIKey: QJEUAFYMKUDQED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5659121
• LogD (pH = 7.4): 1.561823
• Log P: 1.5659678
• 摩尔折射率: 94.2545 cm^3
• 极化性: 36.374855 Å^3
• 极化表面积: 74.91 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.79
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 2