4-benzyl-1-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1,4-diazepan-5-one

• ChemBase编号: 467619
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CCN(CC1CC)Cc1cc(c(cc1)O)O)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1ccc(c(c1)O)O
• InChI: InChI=1S/C21H26N2O3/c1-2-18-15-22(13-17-8-9-19(24)20(25)12-17)11-10-21(26)23(18)14-16-6-4-3-5-7-16/h3-9,12,18,24-25H,2,10-11,13-15H2,1H3
• InChIKey: IVMLYVBPIWTADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-1-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1,4-diazepan-5-one
• 别名: 4-benzyl-1-(3,4-dihydroxybenzyl)-3-ethyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.261014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2606617
• LogD (pH = 7.4): 2.8475206
• Log P: 3.154963
• 摩尔折射率: 102.5485 cm^3
• 极化性: 39.706562 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.37
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5