1-(4-methoxyphenyl)-4-(2-methyl-5-oxo-1,4-diazepan-1-yl)butane-1,4-dione

• ChemBase编号: 667593
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)CCC(=O)NCC1C
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C17H22N2O4/c1-12-11-18-16(21)9-10-19(12)17(22)8-7-15(20)13-3-5-14(23-2)6-4-13/h3-6,12H,7-11H2,1-2H3,(H,18,21)
• InChIKey: KBOSMFFCCDVXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-(2-methyl-5-oxo-1,4-diazepan-1-yl)butane-1,4-dione
• IUPAC传统名: 1-(4-methoxyphenyl)-4-(2-methyl-5-oxo-1,4-diazepan-1-yl)butane-1,4-dione
• 别名: 1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.034515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21527383
• LogD (pH = 7.4): 0.21527383
• Log P: 0.21527392
• 摩尔折射率: 85.3856 cm^3
• 极化性: 33.03181 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 1.47
• LOG S: -1.06
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4