4-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-1,4-oxazepan-6-ol

• ChemBase编号: 316407
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: C(=O)(N1CC(O)COCC1)c1c(CCc2cc(OC)ccc2)cccc1
• Canonical SMILES: COc1cccc(c1)CCc1ccccc1C(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C21H25NO4/c1-25-19-7-4-5-16(13-19)9-10-17-6-2-3-8-20(17)21(24)22-11-12-26-15-18(23)14-22/h2-8,13,18,23H,9-12,14-15H2,1H3
• InChIKey: LYPZNVXANPCCIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-1,4-oxazepan-6-ol
• 别名: 4-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.801094
• LogD (pH = 7.4): 2.8010943
• Log P: 2.8010943
• 摩尔折射率: 100.7682 cm^3
• 极化性: 38.59279 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.07838
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 1.64
• LOG S: -3.19
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4