3-butyl-1-methyl-4-[4-(5-methylfuran-2-yl)benzoyl]piperazin-2-one

• ChemBase编号: 331298
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)c2ccc(c3oc(cc3)C)cc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C21H26N2O3/c1-4-5-6-18-21(25)22(3)13-14-23(18)20(24)17-10-8-16(9-11-17)19-12-7-15(2)26-19/h7-12,18H,4-6,13-14H2,1-3H3
• InChIKey: ZLHLLGPUQRPLRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[4-(5-methylfuran-2-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[4-(5-methylfuran-2-yl)benzoyl]piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[4-(5-methyl-2-furyl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.088985
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1055634
• LogD (pH = 7.4): 3.1055634
• Log P: 3.1055634
• 摩尔折射率: 101.5577 cm^3
• 极化性: 39.79221 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.24
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5