4-benzyl-3-ethyl-1-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-5-one

• ChemBase编号: 853268
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCN(C(=O)C2(COC)CCC2)CC1CC)Cc1ccccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C21H30N2O3/c1-3-18-15-22(20(25)21(16-26-2)11-7-12-21)13-10-19(24)23(18)14-17-8-5-4-6-9-17/h4-6,8-9,18H,3,7,10-16H2,1-2H3
• InChIKey: CAIJTLCZAHZHDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-1,4-diazepan-5-one

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.8
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.407249
• LogD (pH = 7.4): 2.4072495
• Log P: 2.4072495
• 摩尔折射率: 101.2724 cm^3
• 极化性: 39.601086 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3