2-methyl-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-1,4-diazepan-5-one

• ChemBase编号: 683295
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C(=O)(N1CCC(=O)NCC1C)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C17H22N2O3/c1-12(2)11-22-15-7-5-4-6-14(15)17(21)19-9-8-16(20)18-10-13(19)3/h4-7,13H,1,8-11H2,2-3H3,(H,18,20)
• InChIKey: UXYPRAYHVAVEMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-1,4-diazepan-5-one
• 别名: 2-methyl-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.002612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4649576
• LogD (pH = 7.4): 1.4649576
• Log P: 1.4649576
• 摩尔折射率: 84.7904 cm^3
• 极化性: 32.49686 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.21
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4