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

• ChemBase编号: 400673
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: N1(CC(=O)NCc2c(OC)cccc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)CC(=O)NCc1ccccc1OC
• InChI: InChI=1S/C16H24N2O4/c1-21-15-5-3-2-4-14(15)8-17-16(20)10-18-6-7-22-12-13(9-18)11-19/h2-5,13,19H,6-12H2,1H3,(H,17,20)
• InChIKey: UZBWVEQNSZMFBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.25
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.94

JChem

• 摩尔折射率: 83.7916 cm^3
• 极化性: 32.751286 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.986513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4806887
• LogD (pH = 7.4): -0.2920512
• Log P: -0.20312855