3-[(4S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 219087
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N[C@H](C1=O)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C20H22N4O4/c1-28-16-6-4-14(5-7-16)13-24-19(26)17(23-20(24)27)8-9-18(25)22-12-15-3-2-10-21-11-15/h2-7,10-11,17H,8-9,12-13H2,1H3,(H,22,25)(H,23,27)/t17-/m0/s1
• InChIKey: DHKHZVZTKDUPEG-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274997
• PubChem CID: 16409005

理论计算性质

• Acid pKa: 11.455849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4068652
• LogD (pH = 7.4): 0.47835353
• Log P: 0.47940513
• 摩尔折射率: 101.4775 cm^3
• 极化性: 39.203117 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 8
• 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