2,4-dimethyl-N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-oxopiperazine-1-carboxamide

• ChemBase编号: 632845
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)Nc2ccc(OCC(=C)C)cc2)C(C(=O)N(CC1)C)C
• Canonical SMILES: CC(=C)COc1ccc(cc1)NC(=O)N1CCN(C(=O)C1C)C
• InChI: InChI=1S/C17H23N3O3/c1-12(2)11-23-15-7-5-14(6-8-15)18-17(22)20-10-9-19(4)16(21)13(20)3/h5-8,13H,1,9-11H2,2-4H3,(H,18,22)
• InChIKey: YKFJIEAXNYHLHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-oxopiperazine-1-carboxamide
• 别名: 2,4-dimethyl-N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.919454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6573347
• LogD (pH = 7.4): 1.6573346
• Log P: 1.6573347
• 摩尔折射率: 89.5241 cm^3
• 极化性: 33.840908 Å^3
• 极化表面积: 61.88 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: 1.54
• LOG S: -2.83
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4