{4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 583782
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(ncc(CN2CC(COCC2)CO)cn1)C1CCCCC1
• Canonical SMILES: OCC1COCCN(C1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C17H27N3O2/c21-12-15-11-20(6-7-22-13-15)10-14-8-18-17(19-9-14)16-4-2-1-3-5-16/h8-9,15-16,21H,1-7,10-13H2
• InChIKey: RHRYKCJRZDVZFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19513677
• LogD (pH = 7.4): 1.2887968
• Log P: 1.4963821
• 摩尔折射率: 87.0158 cm^3
• 极化性: 33.779488 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.53
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4