2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-phenylethan-1-one

• ChemBase编号: 400367
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)C(c1ccccc1)O
• Canonical SMILES: O=C(C(c1ccccc1)O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H24N2O2/c1-16-8-5-6-11-18(16)21-12-7-13-22(15-14-21)20(24)19(23)17-9-3-2-4-10-17/h2-6,8-11,19,23H,7,12-15H2,1H3
• InChIKey: CURMMEUXUDANOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-phenylethanone
• 别名: 2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxo-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 12.451239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7209702
• LogD (pH = 7.4): 2.8460102
• Log P: 2.847866
• 摩尔折射率: 96.7746 cm^3
• 极化性: 36.815216 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: 2.93
• LOG S: -4.07
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3