2-[(2,6-dichlorophenyl)methyl]-5-(1,4-oxazepane-4-carbonyl)pyrimidin-4-ol

• ChemBase编号: 758730
• 分子式: C17H17Cl2N3O3
• 平均质量: 382.24118
• 单一同位素质量: 381.06469678
• SMILES: c1(C(=O)N2CCCOCC2)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCOCCC1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H17Cl2N3O3/c18-13-3-1-4-14(19)11(13)9-15-20-10-12(16(23)21-15)17(24)22-5-2-7-25-8-6-22/h1,3-4,10H,2,5-9H2,(H,20,21,23)
• InChIKey: CNPAOVOSOWDCMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-5-(1,4-oxazepane-4-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-5-(1,4-oxazepane-4-carbonyl)pyrimidin-4-ol
• 别名: 2-(2,6-dichlorobenzyl)-5-(1,4-oxazepan-4-ylcarbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.854327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5154486
• LogD (pH = 7.4): 3.515303
• Log P: 3.5154512
• 摩尔折射率: 96.7843 cm^3
• 极化性: 36.376007 Å^3
• 极化表面积: 75.55 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: 1.48
• LOG S: -3.25
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3