1,3-dimethyl-4-(5-phenoxyfuran-2-carbonyl)piperazin-2-one

• ChemBase编号: 358632
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: N1(C(=O)c2oc(cc2)Oc2ccccc2)C(C(=O)N(CC1)C)C
• Canonical SMILES: CC1C(=O)N(C)CCN1C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C17H18N2O4/c1-12-16(20)18(2)10-11-19(12)17(21)14-8-9-15(23-14)22-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3
• InChIKey: HIDMHCSPKCQIGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-(5-phenoxyfuran-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1,3-dimethyl-4-(5-phenoxyfuran-2-carbonyl)piperazin-2-one
• 别名: 1,3-dimethyl-4-(5-phenoxy-2-furoyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.661303
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4366952
• LogD (pH = 7.4): 1.4366952
• Log P: 1.4366952
• 摩尔折射率: 83.0399 cm^3
• 极化性: 31.931995 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.31
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3