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

• ChemBase编号: 858497
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H24N2O3/c1-15-6-3-4-7-18(15)21-10-5-11-22(13-12-21)20(24)17-9-8-16(25-2)14-19(17)23/h3-4,6-9,14,23H,5,10-13H2,1-2H3
• InChIKey: KGEPDTZDFIBRND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.089853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6438677
• LogD (pH = 7.4): 3.68972
• Log P: 3.7716227
• 摩尔折射率: 99.8291 cm^3
• 极化性: 37.26071 Å^3
• 极化表面积: 53.01 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.83
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3