2-(2-chlorophenoxy)-1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}ethan-1-one

• ChemBase编号: 430877
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: N1(C(=O)COc2c(Cl)cccc2)CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)COc1ccccc1Cl)C
• InChI: InChI=1S/C17H25ClN2O3/c1-19(2)13-17(22)8-5-10-20(11-9-17)16(21)12-23-15-7-4-3-6-14(15)18/h3-4,6-7,22H,5,8-13H2,1-2H3
• InChIKey: JGPNGPNPPUYJGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenoxy)-1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-chlorophenoxy)-1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}ethanone
• 别名: 1-[(2-chlorophenoxy)acetyl]-4-[(dimethylamino)methyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.36687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9597304
• LogD (pH = 7.4): -0.45097497
• Log P: 1.3158475
• 摩尔折射率: 91.3038 cm^3
• 极化性: 35.791695 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.36
• LOG S: -2.85
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5