N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 742280
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C20H19N3O4/c1-26-16-6-4-5-14-9-13(12-27-18(14)16)10-22-19(24)15-11-21-17-7-2-3-8-23(17)20(15)25/h2-8,11,13H,9-10,12H2,1H3,(H,22,24)
• InChIKey: CPTJQKLKKPJLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.796509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.172831
• LogD (pH = 7.4): 1.1728313
• Log P: 1.1728313
• 摩尔折射率: 100.6575 cm^3
• 极化性: 37.72017 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.87
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4