methyl 3-[(4-benzoyl-7-oxo-1,4-diazepan-1-yl)methyl]benzoate

• ChemBase编号: 346694
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: N1(C(=O)CCN(C(=O)c2ccccc2)CC1)Cc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCN(CCC1=O)C(=O)c1ccccc1
• InChI: InChI=1S/C21H22N2O4/c1-27-21(26)18-9-5-6-16(14-18)15-23-13-12-22(11-10-19(23)24)20(25)17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3
• InChIKey: HTHOUSQVNZEQIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-benzoyl-7-oxo-1,4-diazepan-1-yl)methyl]benzoate
• IUPAC传统名: methyl 3-[(4-benzoyl-7-oxo-1,4-diazepan-1-yl)methyl]benzoate
• 别名: methyl 3-[(4-benzoyl-7-oxo-1,4-diazepan-1-yl)methyl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1830688
• LogD (pH = 7.4): 2.183069
• Log P: 2.183069
• 摩尔折射率: 101.9983 cm^3
• 极化性: 38.7093 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.58
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4