2-(4-chlorophenyl)-2-hydroxy-1-(4-phenyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 432056
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: C(=O)(N1CCN(c2ccccc2)CCC1)C(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C(C(=O)N1CCCN(CC1)c1ccccc1)O
• InChI: InChI=1S/C19H21ClN2O2/c20-16-9-7-15(8-10-16)18(23)19(24)22-12-4-11-21(13-14-22)17-5-2-1-3-6-17/h1-3,5-10,18,23H,4,11-14H2
• InChIKey: JBDQHLDHRWJRFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-2-hydroxy-1-(4-phenyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-chlorophenyl)-2-hydroxy-1-(4-phenyl-1,4-diazepan-1-yl)ethanone
• 别名: 1-(4-chlorophenyl)-2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 12.411213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8549414
• LogD (pH = 7.4): 2.9373267
• Log P: 2.9384894
• 摩尔折射率: 96.5382 cm^3
• 极化性: 36.90964 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.34
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3