1-(4-{[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenyl)imidazolidin-2-one

• ChemBase编号: 466082
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1c(noc1CN(Cc1ccc(N2C(=O)NCC2)cc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccnc1)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C19H20N6O2/c1-24(13-17-22-18(23-27-17)15-3-2-8-20-11-15)12-14-4-6-16(7-5-14)25-10-9-21-19(25)26/h2-8,11H,9-10,12-13H2,1H3,(H,21,26)
• InChIKey: CKMYPWRCFKZDRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenyl)imidazolidin-2-one
• 别名: 1-{4-[(methyl{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]phenyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31752658
• LogD (pH = 7.4): 1.5911534
• Log P: 1.7017787
• 摩尔折射率: 111.9939 cm^3
• 极化性: 38.59513 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.18
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6