{4-[(4-phenylphenyl)methyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 707211
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: N1(CC(COCC1)CO)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: OCC1COCCN(C1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H23NO2/c21-14-17-13-20(10-11-22-15-17)12-16-6-8-19(9-7-16)18-4-2-1-3-5-18/h1-9,17,21H,10-15H2
• InChIKey: DJQJQZCNWVUUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-phenylphenyl)methyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[(4-phenylphenyl)methyl]-1,4-oxazepan-6-yl}methanol
• 别名: [4-(biphenyl-4-ylmethyl)-1,4-oxazepan-6-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20192708
• LogD (pH = 7.4): 1.541676
• Log P: 2.7070513
• 摩尔折射率: 89.6611 cm^3
• 极化性: 36.341137 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.15
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4