4-benzyl-3-ethyl-1-[4-(hydroxymethyl)benzoyl]-1,4-diazepan-5-one

• ChemBase编号: 565903
• 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)c2ccc(cc2)CO)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc(cc1)CO
• InChI: InChI=1S/C22H26N2O3/c1-2-20-15-23(22(27)19-10-8-18(16-25)9-11-19)13-12-21(26)24(20)14-17-6-4-3-5-7-17/h3-11,20,25H,2,12-16H2,1H3
• InChIKey: NCKJHUNIBIYJBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.891338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3513393
• LogD (pH = 7.4): 2.3513396
• Log P: 2.3513396
• 摩尔折射率: 105.7317 cm^3
• 极化性: 40.417194 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.96
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5