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

• ChemBase编号: 324746
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C(=O)c2oc(cc2)COC)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCN(CC1C)c1ccccc1OC
• InChI: InChI=1S/C19H24N2O4/c1-14-12-20(16-6-4-5-7-17(16)24-3)10-11-21(14)19(22)18-9-8-15(25-18)13-23-2/h4-9,14H,10-13H2,1-3H3
• InChIKey: SPHVWZOGXSFAMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1240482
• LogD (pH = 7.4): 2.1244018
• Log P: 2.1244063
• 摩尔折射率: 96.1959 cm^3
• 极化性: 36.156403 Å^3
• 极化表面积: 55.15 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: 1.85
• LOG S: -3.29
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5