3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 519841
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C15H17N3O4/c19-9-11-8-17(5-6-22-10-11)14(20)12-7-16-13-3-1-2-4-18(13)15(12)21/h1-4,7,11,19H,5-6,8-10H2
• InChIKey: XZVZOUZPVSMQOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0890983
• LogD (pH = 7.4): -1.0890977
• Log P: -1.0890977
• 摩尔折射率: 80.5432 cm^3
• 极化性: 29.977459 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.77
• LOG S: -1.21
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2