2-methyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]phenol

• ChemBase编号: 491589
• 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)c1cc(c(cc1)C)O
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H24N2O2/c1-15-6-3-4-7-18(15)21-10-5-11-22(13-12-21)20(24)17-9-8-16(2)19(23)14-17/h3-4,6-9,14,23H,5,10-13H2,1-2H3
• InChIKey: LOKLVXFKOTVENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]phenol
• IUPAC传统名: 2-methyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]phenol
• 别名: 2-methyl-5-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 9.197685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.665937
• LogD (pH = 7.4): 3.784046
• Log P: 3.7927153
• 摩尔折射率: 98.4071 cm^3
• 极化性: 36.507896 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.26
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2