N-(3,4-dimethoxyphenyl)-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide

• ChemBase编号: 219480
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)Nc1cc(c(cc1)OC)OC)CCc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1ccccc1
• InChI: InChI=1S/C22H25N3O5/c1-29-18-10-8-16(14-19(18)30-2)23-20(26)11-9-17-21(27)25(22(28)24-17)13-12-15-6-4-3-5-7-15/h3-8,10,14,17H,9,11-13H2,1-2H3,(H,23,26)(H,24,28)/t17-/m0/s1
• InChIKey: RHTSCBBZJMUIJQ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide

登记号

• PubChem SID: 164275390
• PubChem CID: 16409386

理论计算性质

• Acid pKa: 11.431431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1211624
• LogD (pH = 7.4): 2.1211228
• Log P: 2.121163
• 摩尔折射率: 111.7984 cm^3
• 极化性: 42.609108 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 9
• 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