3,3-dimethyl-4-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-2-one

• ChemBase编号: 326605
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(=O)N2C(C(=O)NCC2)(C)C)oc2c(c1C)ccc(c2C)C
• Canonical SMILES: O=C1NCCN(C1(C)C)C(=O)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C18H22N2O3/c1-10-6-7-13-12(3)15(23-14(13)11(10)2)16(21)20-9-8-19-17(22)18(20,4)5/h6-7H,8-9H2,1-5H3,(H,19,22)
• InChIKey: ZCHDAWLURPXSBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-4-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-2-one
• IUPAC传统名: 3,3-dimethyl-4-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-2-one
• 别名: 3,3-dimethyl-4-[(3,6,7-trimethyl-1-benzofuran-2-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.8391285
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6153488
• LogD (pH = 7.4): 2.6153488
• Log P: 2.6153488
• 摩尔折射率: 88.8137 cm^3
• 极化性: 34.36499 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -2.83
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 1