N-{4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl}acetamide

• ChemBase编号: 679501
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(Cc2ccc(NC(=O)C)cc2)CC(OCCC1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCOC(C1)C
• InChI: InChI=1S/C15H22N2O2/c1-12-10-17(8-3-9-19-12)11-14-4-6-15(7-5-14)16-13(2)18/h4-7,12H,3,8-11H2,1-2H3,(H,16,18)
• InChIKey: TZYBSGASYNVYRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl}acetamide
• IUPAC传统名: N-{4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl}acetamide
• 别名: N-{4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl}acetamide

理论计算性质

JChem

• 摩尔折射率: 77.8224 cm^3
• 极化性: 29.58306 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.355079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5343702
• LogD (pH = 7.4): 0.19956672
• Log P: 1.4103873

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.63