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

• ChemBase编号: 393647
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)CCCC(=O)c2ccccc2)CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)CCCC(=O)c1ccccc1)C
• InChI: InChI=1S/C17H22N2O3/c1-13-12-18-16(21)10-11-19(13)17(22)9-5-8-15(20)14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H,18,21)
• InChIKey: UUNFCLRPTQZEJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-oxo-1,4-diazepan-1-yl)-5-phenylpentane-1,5-dione
• IUPAC传统名: 1-(2-methyl-5-oxo-1,4-diazepan-1-yl)-5-phenylpentane-1,5-dione
• 别名: 2-methyl-1-(5-oxo-5-phenylpentanoyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.155231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81751364
• LogD (pH = 7.4): 0.81751376
• Log P: 0.8175138
• 摩尔折射率: 83.5234 cm^3
• 极化性: 32.334156 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 0.39
• LOG S: -1.74
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5