4-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}-1,4-oxazepan-6-ol

• ChemBase编号: 603174
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(N2CC(O)COCC2)cc(nc1Nc1cc(O)ccc1)C
• Canonical SMILES: OC1COCCN(C1)c1cc(C)nc(n1)Nc1cccc(c1)O
• InChI: InChI=1S/C16H20N4O3/c1-11-7-15(20-5-6-23-10-14(22)9-20)19-16(17-11)18-12-3-2-4-13(21)8-12/h2-4,7-8,14,21-22H,5-6,9-10H2,1H3,(H,17,18,19)
• InChIKey: SOVSSKVDEVOKPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}-1,4-oxazepan-6-ol
• 别名: 4-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 9.630683
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.79677635
• LogD (pH = 7.4): 1.7877289
• Log P: 1.8499181
• 摩尔折射率: 87.506 cm^3
• 极化性: 32.594826 Å^3
• 极化表面积: 90.74 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: 3
• Log P: 0.28
• LOG S: -1.98
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 3