N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 339269
• 分子式: C26H22ClN3O5
• 平均质量: 491.92298
• 单一同位素质量: 491.1247985
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCC1Oc2c(cc(c3c(ccc(c3)OC)OC)cc2Cl)C1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1cnc2n(c1=O)cccc2)OC
• InChI: InChI=1S/C26H22ClN3O5/c1-33-17-6-7-22(34-2)19(12-17)15-9-16-10-18(35-24(16)21(27)11-15)13-29-25(31)20-14-28-23-5-3-4-8-30(23)26(20)32/h3-9,11-12,14,18H,10,13H2,1-2H3,(H,29,31)
• InChIKey: IWONVXIUEJVNKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.950642
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2216754
• LogD (pH = 7.4): 3.2216744
• Log P: 3.2216754
• 摩尔折射率: 132.1217 cm^3
• 极化性: 51.211536 Å^3
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.32
• LOG S: -6.43
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 4