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

• ChemBase编号: 725249
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H17N3O4/c23-18(14-11-21-17-7-3-4-10-22(17)19(14)24)20-9-8-13-12-25-15-5-1-2-6-16(15)26-13/h1-7,10-11,13H,8-9,12H2,(H,20,23)
• InChIKey: QTJIHRWDQAHPQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.763801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9766228
• LogD (pH = 7.4): 0.976623
• Log P: 0.976623
• 摩尔折射率: 95.3043 cm^3
• 极化性: 35.88674 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: 1.34
• LOG S: -2.9
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4