4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one

• ChemBase编号: 737788
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(c1c(c(ccc1)C)O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C22H26N2O3/c1-3-18-15-23(22(27)19-11-7-8-16(2)21(19)26)13-12-20(25)24(18)14-17-9-5-4-6-10-17/h4-11,18,26H,3,12-15H2,1-2H3
• InChIKey: XFXIHVUVCCHLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 8.550329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9781613
• LogD (pH = 7.4): 3.9490688
• Log P: 3.9785454
• 摩尔折射率: 105.9379 cm^3
• 极化性: 40.334126 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.79
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4