4-[2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carbonyl]-1,4-oxazepan-6-ol

• ChemBase编号: 587583
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: c1(C(=O)N2CC(O)COCC2)c(nc(nc1)SCc1ccccc1)O
• Canonical SMILES: OC1COCCN(C1)C(=O)c1cnc(nc1O)SCc1ccccc1
• InChI: InChI=1S/C17H19N3O4S/c21-13-9-20(6-7-24-10-13)16(23)14-8-18-17(19-15(14)22)25-11-12-4-2-1-3-5-12/h1-5,8,13,21H,6-7,9-11H2,(H,18,19,22)
• InChIKey: XHYIYWCDZABNAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carbonyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carbonyl]-1,4-oxazepan-6-ol
• 别名: 4-{[2-(benzylthio)-4-hydroxypyrimidin-5-yl]carbonyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 10.923996
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3674777
• LogD (pH = 7.4): 2.367355
• Log P: 2.367483
• 摩尔折射率: 96.2922 cm^3
• 极化性: 36.34254 Å^3
• 极化表面积: 95.78 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: 6
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.4
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 4