N-ethyl-N-[2-(3-methylphenoxy)ethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 858160
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(CCOc1cc(ccc1)C)CC
• Canonical SMILES: CCN(C(=O)c1cnc2n(c1=O)cccc2)CCOc1cccc(c1)C
• InChI: InChI=1S/C20H21N3O3/c1-3-22(11-12-26-16-8-6-7-15(2)13-16)19(24)17-14-21-18-9-4-5-10-23(18)20(17)25/h4-10,13-14H,3,11-12H2,1-2H3
• InChIKey: RAXQLQPKOIDKTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(3-methylphenoxy)ethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(3-methylphenoxy)ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-ethyl-N-[2-(3-methylphenoxy)ethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2799973
• LogD (pH = 7.4): 2.2799978
• Log P: 2.2799978
• 摩尔折射率: 100.961 cm^3
• 极化性: 37.675888 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.17
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6