N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide

• ChemBase编号: 216467
• 分子式: C25H31N3O6
• 平均质量: 469.53014
• 单一同位素质量: 469.22128573
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCc1cc(c(cc1)OC)OC)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N[C@H](C1=O)CCC(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H31N3O6/c1-32-19-7-4-17(5-8-19)13-15-28-24(30)20(27-25(28)31)9-11-23(29)26-14-12-18-6-10-21(33-2)22(16-18)34-3/h4-8,10,16,20H,9,11-15H2,1-3H3,(H,26,29)(H,27,31)/t20-/m0/s1
• InChIKey: BECMUQQEVXOZFL-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide

登记号

• PubChem SID: 164272377
• PubChem CID: 16406792

理论计算性质

• Acid pKa: 11.55759
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9590567
• LogD (pH = 7.4): 1.9590275
• Log P: 1.9590575
• 摩尔折射率: 126.0708 cm^3
• 极化性: 48.8264 Å^3
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds