methyl 1-(4-benzyl-3-ethyl-5-oxo-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylate

• ChemBase编号: 747362
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)(CC1)C(=O)OC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)C1(CC1)C(=O)OC
• InChI: InChI=1S/C20H26N2O4/c1-3-16-14-21(18(24)20(10-11-20)19(25)26-2)12-9-17(23)22(16)13-15-7-5-4-6-8-15/h4-8,16H,3,9-14H2,1-2H3
• InChIKey: POEHCHWZUVRPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(4-benzyl-3-ethyl-5-oxo-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylate
• IUPAC传统名: methyl 1-(4-benzyl-3-ethyl-5-oxo-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylate
• 别名: methyl 1-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)carbonyl]cyclopropanecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9379121
• LogD (pH = 7.4): 1.9379121
• Log P: 1.9379121
• 摩尔折射率: 96.6318 cm^3
• 极化性: 37.852333 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.26
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6