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

• ChemBase编号: 769487
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)c2oc3c(c2)cccc3C)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cc2c(o1)c(C)ccc2
• InChI: InChI=1S/C19H24N2O3/c1-4-5-9-15-18(22)20(3)10-11-21(15)19(23)16-12-14-8-6-7-13(2)17(14)24-16/h6-8,12,15H,4-5,9-11H2,1-3H3
• InChIKey: TXLUMPHMHWKKKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.08612
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.791076
• LogD (pH = 7.4): 2.791076
• Log P: 2.791076
• 摩尔折射率: 92.6407 cm^3
• 极化性: 36.36272 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: 2.0
• LOG S: -3.3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4