2-(6-hydroxy-1,4-oxazepan-4-yl)-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 381388
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(CC(=O)NCc2c(C)cccc2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)CC(=O)NCc1ccccc1C
• InChI: InChI=1S/C15H22N2O3/c1-12-4-2-3-5-13(12)8-16-15(19)10-17-6-7-20-11-14(18)9-17/h2-5,14,18H,6-11H2,1H3,(H,16,19)
• InChIKey: KNPPPYDOQYFWDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-hydroxy-1,4-oxazepan-4-yl)-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-(6-hydroxy-1,4-oxazepan-4-yl)-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-(6-hydroxy-1,4-oxazepan-4-yl)-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.079399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6237314
• LogD (pH = 7.4): 0.41492072
• Log P: 0.47394535
• 摩尔折射率: 77.4824 cm^3
• 极化性: 30.14474 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.66
• LOG S: -2.65
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4