9-hydroxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 621079
• 分子式: C20H19N3O5
• 平均质量: 381.38196
• 单一同位素质量: 381.13247072
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C20H19N3O5/c1-27-14-5-4-13-7-12(11-28-17(13)8-14)9-22-19(25)15-10-21-18-16(24)3-2-6-23(18)20(15)26/h2-6,8,10,12,24H,7,9,11H2,1H3,(H,22,25)
• InChIKey: VJEOOOQGAFJIHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 9-hydroxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 9-hydroxy-N-[(7-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: 9.381103
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.92594975
• LogD (pH = 7.4): 0.92149574
• Log P: 0.9260069
• 摩尔折射率: 102.6249 cm^3
• 极化性: 38.368668 Å^3
• 极化表面积: 100.46 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: 6
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.77
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 4