1-[(4-methoxyphenyl)methyl]-4-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperazin-2-one

• ChemBase编号: 506514
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)N2CC(=O)N(Cc3ccc(cc3)OC)CC2)cc(oc1C)C(C)C
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C21H26N2O4/c1-14(2)19-11-18(15(3)27-19)21(25)23-10-9-22(20(24)13-23)12-16-5-7-17(26-4)8-6-16/h5-8,11,14H,9-10,12-13H2,1-4H3
• InChIKey: HNIPLWJPYJTINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperazin-2-one
• IUPAC传统名: 4-(5-isopropyl-2-methylfuran-3-carbonyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-(5-isopropyl-2-methyl-3-furoyl)-1-(4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404158
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2117712
• LogD (pH = 7.4): 2.2117712
• Log P: 2.2117712
• 摩尔折射率: 103.5452 cm^3
• 极化性: 39.058147 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.15
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5