2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 395959
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N1(CC(=O)NCCc2c(OC)cccc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)CC(=O)NCCc1ccccc1OC
• InChI: InChI=1S/C17H26N2O4/c1-22-16-5-3-2-4-15(16)6-7-18-17(21)11-19-8-9-23-13-14(10-19)12-20/h2-5,14,20H,6-13H2,1H3,(H,18,21)
• InChIKey: WGFJBMCRYPNJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• 别名: 2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.103837
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3266281
• LogD (pH = 7.4): -0.033411007
• Log P: 0.085532665
• 摩尔折射率: 88.5466 cm^3
• 极化性: 34.59016 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.91
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7