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

• ChemBase编号: 569717
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: C(=O)(N1CCN(CCC1)C)CC(c1c(Cl)cccc1)c1cc(O)ccc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)CC(c1ccccc1Cl)c1cccc(c1)O
• InChI: InChI=1S/C21H25ClN2O2/c1-23-10-5-11-24(13-12-23)21(26)15-19(16-6-4-7-17(25)14-16)18-8-2-3-9-20(18)22/h2-4,6-9,14,19,25H,5,10-13,15H2,1H3
• InChIKey: QGZOCDRQYNFDCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4566345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8046877
• LogD (pH = 7.4): 2.5702126
• Log P: 3.1431603
• 摩尔折射率: 105.927 cm^3
• 极化性: 40.966152 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: 3.02
• LOG S: -3.86
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4