4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 778724
• 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(OCC1)cccc2
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O3/c24-19(16-13-21-18-7-3-4-9-23(18)20(16)25)22-12-14-8-10-26-17-6-2-1-5-15(17)11-14/h1-7,9,13-14H,8,10-12H2,(H,22,24)
• InChIKey: QGTYDJUYCHDBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.986072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7335142
• LogD (pH = 7.4): 1.7335144
• Log P: 1.7335144
• 摩尔折射率: 98.8941 cm^3
• 极化性: 37.02471 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: 1.78
• LOG S: -3.27
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3