2-(3-hydroxyphenyl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 448775
• 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)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H24N2O2/c1-16-6-2-3-9-19(16)21-10-5-11-22(13-12-21)20(24)15-17-7-4-8-18(23)14-17/h2-4,6-9,14,23H,5,10-13,15H2,1H3
• InChIKey: VCFOWBSDGDWKEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxyphenyl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethanone
• 别名: 3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.438078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1324825
• LogD (pH = 7.4): 3.2536712
• Log P: 3.2594593
• 摩尔折射率: 97.4173 cm^3
• 极化性: 36.80334 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: 2.82
• LOG S: -3.39
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3