{4-[(2-cyclohexylpyrimidin-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase编号: 724866
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c12CN(Cc3cnc(nc3)C3CCCCC3)CCOc1ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H27N3O2/c25-15-16-6-7-20-19(10-16)14-24(8-9-26-20)13-17-11-22-21(23-12-17)18-4-2-1-3-5-18/h6-7,10-12,18,25H,1-5,8-9,13-15H2
• InChIKey: XEVGADYUDXVCKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-cyclohexylpyrimidin-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC传统名: {4-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• 别名: {4-[(2-cyclohexylpyrimidin-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.991461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0443246
• LogD (pH = 7.4): 3.0097382
• Log P: 3.058018
• 摩尔折射率: 103.0143 cm^3
• 极化性: 39.664 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: 1.75
• LOG S: -2.26
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4