7-chloro-2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 562242
• 分子式: C15H18ClN3O3
• 平均质量: 323.77472
• 单一同位素质量: 323.10366913
• SMILES: n12c(nc(cc1=O)CN1CC(COCC1)CO)ccc(c2)Cl
• Canonical SMILES: OCC1COCCN(C1)Cc1cc(=O)n2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C15H18ClN3O3/c16-12-1-2-14-17-13(5-15(21)19(14)7-12)8-18-3-4-22-10-11(6-18)9-20/h1-2,5,7,11,20H,3-4,6,8-10H2
• InChIKey: WQYAPDPKEVOISX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 7-chloro-2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 7-chloro-2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 15.3585615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4937304
• LogD (pH = 7.4): -0.10208354
• Log P: 0.055755366
• 摩尔折射率: 86.6591 cm^3
• 极化性: 32.116108 Å^3
• 极化表面积: 65.37 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.26
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3