1-(6-hydroxy-4-{2-[(4-methylphenyl)methyl]benzoyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 787495
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2c(Cc3ccc(cc3)C)cccc2)CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1ccccc1Cc1ccc(cc1)C
• InChI: InChI=1S/C22H26N2O3/c1-16-7-9-18(10-8-16)13-19-5-3-4-6-21(19)22(27)24-12-11-23(17(2)25)14-20(26)15-24/h3-10,20,26H,11-15H2,1-2H3
• InChIKey: PBDVYJFCJAWJAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4-{2-[(4-methylphenyl)methyl]benzoyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-4-{2-[(4-methylphenyl)methyl]benzoyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-[2-(4-methylbenzyl)benzoyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.477723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3201325
• LogD (pH = 7.4): 2.3201325
• Log P: 2.3201327
• 摩尔折射率: 105.992 cm^3
• 极化性: 40.27079 Å^3
• 极化表面积: 60.85 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: 1.47
• LOG S: -3.13
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3