2-{3-[(4-hydroxy-4-methylazepan-1-yl)methyl]phenoxy}acetamide

• ChemBase编号: 527312
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(Cc2cc(OCC(=O)N)ccc2)CCC(O)(CCC1)C
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCCC(CC1)(C)O
• InChI: InChI=1S/C16H24N2O3/c1-16(20)6-3-8-18(9-7-16)11-13-4-2-5-14(10-13)21-12-15(17)19/h2,4-5,10,20H,3,6-9,11-12H2,1H3,(H2,17,19)
• InChIKey: DKZCGCGSTLSQIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-hydroxy-4-methylazepan-1-yl)methyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[(4-hydroxy-4-methylazepan-1-yl)methyl]phenoxy}acetamide
• 别名: 2-{3-[(4-hydroxy-4-methylazepan-1-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.899666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6714497
• LogD (pH = 7.4): -1.0920511
• Log P: 0.54401094
• 摩尔折射率: 81.9778 cm^3
• 极化性: 32.04289 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.73
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5