2-(2-chloro-4-{[2-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 365981
• 分子式: C16H23ClN2O3
• 平均质量: 326.81842
• 单一同位素质量: 326.13972029
• SMILES: N1(Cc2cc(c(OCC(=O)N)cc2)Cl)C(CO)CCCCC1
• Canonical SMILES: OCC1CCCCCN1Cc1ccc(c(c1)Cl)OCC(=O)N
• InChI: InChI=1S/C16H23ClN2O3/c17-14-8-12(5-6-15(14)22-11-16(18)21)9-19-7-3-1-2-4-13(19)10-20/h5-6,8,13,20H,1-4,7,9-11H2,(H2,18,21)
• InChIKey: VTMJWYLXWWWZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[2-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-4-{[2-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(2-chloro-4-{[2-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.316623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9286792
• LogD (pH = 7.4): 0.8454003
• Log P: 1.6966566
• 摩尔折射率: 86.481 cm^3
• 极化性: 33.95212 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.47
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6