5-methoxy-2-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-4H-pyran-4-one

• ChemBase编号: 501473
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: N1(C(=O)c2cc(=O)c(co2)OC)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCN(CC1C)c1ccccc1OC
• InChI: InChI=1S/C19H22N2O5/c1-13-11-20(14-6-4-5-7-16(14)24-2)8-9-21(13)19(23)17-10-15(22)18(25-3)12-26-17/h4-7,10,12-13H,8-9,11H2,1-3H3
• InChIKey: NMXUFKJWDQIVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]pyran-4-one
• 别名: 5-methoxy-2-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7220038
• LogD (pH = 7.4): 1.7223576
• Log P: 1.7223622
• 摩尔折射率: 99.0056 cm^3
• 极化性: 36.848644 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.22
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 4