1-(3,5-dimethylphenyl)-4-(3-methylfuran-2-carbonyl)piperazin-2-one

• ChemBase编号: 766276
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: N1(C(=O)CN(C(=O)c2c(cco2)C)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1occc1C
• InChI: InChI=1S/C18H20N2O3/c1-12-8-13(2)10-15(9-12)20-6-5-19(11-16(20)21)18(22)17-14(3)4-7-23-17/h4,7-10H,5-6,11H2,1-3H3
• InChIKey: XCXMIVIVDOQUMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-(3-methylfuran-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-(3-methylfuran-2-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-(3-methyl-2-furoyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.288897
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4765754
• LogD (pH = 7.4): 2.4765754
• Log P: 2.4765754
• 摩尔折射率: 87.9531 cm^3
• 极化性: 32.767746 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.62
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2