1-(2-{3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)-1,3-diazinane-2,4-dione

• ChemBase编号: 643733
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: C1(=O)N(c2c(c3nc(no3)Cc3c(C)cccc3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1c1onc(n1)Cc1ccccc1C
• InChI: InChI=1S/C20H18N4O3/c1-13-6-2-3-7-14(13)12-17-21-19(27-23-17)15-8-4-5-9-16(15)24-11-10-18(25)22-20(24)26/h2-9H,10-12H2,1H3,(H,22,25,26)
• InChIKey: OPGHLPHQUWCAIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)-1,3-diazinane-2,4-dione
• IUPAC传统名: 1-(2-{3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)-1,3-diazinane-2,4-dione
• 别名: 1-{2-[3-(2-methylbenzyl)-1,2,4-oxadiazol-5-yl]phenyl}dihydro-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 11.124111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4790406
• LogD (pH = 7.4): 3.4789605
• Log P: 3.4790418
• 摩尔折射率: 110.525 cm^3
• 极化性: 37.889095 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 2.99
• LOG S: -4.39
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4