3-(4-hydroxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one

• ChemBase编号: 433712
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(N1CCN(CCC1)C)C(Cc1ccc(cc1)O)c1ccccc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)C(c1ccccc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H26N2O2/c1-22-12-5-13-23(15-14-22)21(25)20(18-6-3-2-4-7-18)16-17-8-10-19(24)11-9-17/h2-4,6-11,20,24H,5,12-16H2,1H3
• InChIKey: HSKAEQAVZVYSCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one
• IUPAC传统名: 3-(4-hydroxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one
• 别名: 4-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropyl]phenol

理论计算性质

JChem

• Acid pKa: 9.517172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5465868
• LogD (pH = 7.4): 2.3027396
• Log P: 2.820851
• 摩尔折射率: 101.1481 cm^3
• 极化性: 39.117104 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.75
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4