4-benzyl-3-ethyl-1-(2-methoxy-2-methylpropanoyl)-1,4-diazepan-5-one

• ChemBase编号: 720098
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCN(C(=O)C(OC)(C)C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)C(OC)(C)C
• InChI: InChI=1S/C19H28N2O3/c1-5-16-14-20(18(23)19(2,3)24-4)12-11-17(22)21(16)13-15-9-7-6-8-10-15/h6-10,16H,5,11-14H2,1-4H3
• InChIKey: PYRQWIARBKEXPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0919235
• LogD (pH = 7.4): 2.0919235
• Log P: 2.0919235
• 摩尔折射率: 93.9059 cm^3
• 极化性: 36.64692 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.29
• LOG S: -3.58
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5