2-(3-chlorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]acetamide

• ChemBase编号: 791267
• 分子式: C15H21ClN2O2
• 平均质量: 296.79244
• 单一同位素质量: 296.1291556
• SMILES: C(=O)(NCC1(CCNCCC1)O)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)NCC1(O)CCNCCC1
• InChI: InChI=1S/C15H21ClN2O2/c16-13-4-1-3-12(9-13)10-14(19)18-11-15(20)5-2-7-17-8-6-15/h1,3-4,9,17,20H,2,5-8,10-11H2,(H,18,19)
• InChIKey: NQOFDJUMAQYEPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]acetamide
• IUPAC传统名: 2-(3-chlorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]acetamide
• 别名: 2-(3-chlorophenyl)-N-[(4-hydroxy-4-azepanyl)methyl]acetamide

理论计算性质

JChem

• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.256152
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.1803844
• LogD (pH = 7.4): -1.3314202
• Log P: 1.0265598
• 摩尔折射率: 79.8722 cm^3
• 极化性: 31.397692 Å^3

Provided by Chembridge

• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.03