1-[6-(benzyloxy)-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 523110
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: N1(C(=O)C(=O)c2ccccc2)CC(=O)N(CC(C1)OCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2)CN(CC1=O)C(=O)C(=O)c1ccccc1)C
• InChI: InChI=1S/C24H28N2O4/c1-18(2)13-25-14-21(30-17-19-9-5-3-6-10-19)15-26(16-22(25)27)24(29)23(28)20-11-7-4-8-12-20/h3-12,18,21H,13-17H2,1-2H3
• InChIKey: SQDRSNDXGVAWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(benzyloxy)-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[6-(benzyloxy)-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione
• 别名: 6-(benzyloxy)-1-isobutyl-4-[oxo(phenyl)acetyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.429043
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0593328
• LogD (pH = 7.4): 3.0593328
• Log P: 3.0593328
• 摩尔折射率: 114.673 cm^3
• 极化性: 44.445644 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.85
• LOG S: -3.08
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6