2-{4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-yl}phenol

• ChemBase编号: 540753
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(nc(N2CC(COCC2)CO)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: OCC1COCCN(C1)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C17H21N3O3/c1-12-8-16(20-6-7-23-11-13(9-20)10-21)19-17(18-12)14-4-2-3-5-15(14)22/h2-5,8,13,21-22H,6-7,9-11H2,1H3
• InChIKey: SGIUIZWZJNYMFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-yl}phenol
• 别名: 2-{4-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.345651
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8838689
• LogD (pH = 7.4): 1.816821
• Log P: 2.0308087
• 摩尔折射率: 99.3721 cm^3
• 极化性: 33.954346 Å^3
• 极化表面积: 78.71 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: 2
• Log P: 1.48
• LOG S: -2.18
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 3