4-{[3-(3-methoxyphenyl)phenyl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 641055
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: N1(Cc2cc(c3cc(OC)ccc3)ccc2)CC(O)COCC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)CN1CCOCC(C1)O
• InChI: InChI=1S/C19H23NO3/c1-22-19-7-3-6-17(11-19)16-5-2-4-15(10-16)12-20-8-9-23-14-18(21)13-20/h2-7,10-11,18,21H,8-9,12-14H2,1H3
• InChIKey: GXYXAYOVQXUWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxyphenyl)phenyl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)phenyl]methyl}-1,4-oxazepan-6-ol
• 别名: 4-[(3'-methoxybiphenyl-3-yl)methyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.097342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0818358
• LogD (pH = 7.4): 1.6922972
• Log P: 2.5553613
• 摩尔折射率: 91.2371 cm^3
• 极化性: 36.976303 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.12
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4