N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 561733
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H19N3O3/c1-20(2)10-14-9-13(6-7-16(14)26-20)11-22-18(24)15-12-21-17-5-3-4-8-23(17)19(15)25/h3-9,12H,10-11H2,1-2H3,(H,22,24)
• InChIKey: UHRJBKFNAIUMJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.889925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8458847
• LogD (pH = 7.4): 1.8458847
• Log P: 1.8458849
• 摩尔折射率: 99.1647 cm^3
• 极化性: 36.944054 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.58
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3