4-[5-(methoxymethyl)furan-2-carbonyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one

• ChemBase编号: 739265
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: N1(C(=O)c2oc(cc2)COC)CC(=O)N(CC1C)c1ccc(cc1)OC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)OC
• InChI: InChI=1S/C19H22N2O5/c1-13-10-21(14-4-6-15(25-3)7-5-14)18(22)11-20(13)19(23)17-9-8-16(26-17)12-24-2/h4-9,13H,10-12H2,1-3H3
• InChIKey: OOHHYYLVWCZHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(methoxymethyl)furan-2-carbonyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-[5-(methoxymethyl)furan-2-carbonyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
• 别名: 4-[5-(methoxymethyl)-2-furoyl]-1-(4-methoxyphenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.283426
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.99099284
• LogD (pH = 7.4): 0.9909928
• Log P: 0.99099284
• 摩尔折射率: 95.1561 cm^3
• 极化性: 36.247005 Å^3
• 极化表面积: 72.22 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.82
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 5