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

• ChemBase编号: 657062
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)CCCC)oc2c(c1C)ccc(c2C)C
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C21H28N2O3/c1-6-7-8-17-20(24)22(5)11-12-23(17)21(25)19-15(4)16-10-9-13(2)14(3)18(16)26-19/h9-10,17H,6-8,11-12H2,1-5H3
• InChIKey: UQSNBSDPGIWEFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.086113
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8179188
• LogD (pH = 7.4): 3.8179188
• Log P: 3.8179188
• 摩尔折射率: 102.7231 cm^3
• 极化性: 39.889397 Å^3
• 极化表面积: 53.76 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: 0
• Log P: 2.92
• LOG S: -4.29
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4