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

• ChemBase编号: 518365
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CCN(C(=O)c2cc(c(cc2)O)C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C22H26N2O3/c1-3-19-15-23(22(27)18-9-10-20(25)16(2)13-18)12-11-21(26)24(19)14-17-7-5-4-6-8-17/h4-10,13,19,25H,3,11-12,14-15H2,1-2H3
• InChIKey: JMESVIVQZVZCQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.827485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3283422
• LogD (pH = 7.4): 3.3127105
• Log P: 3.3285456
• 摩尔折射率: 105.9379 cm^3
• 极化性: 40.331486 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: 2.55
• LOG S: -3.47
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4