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

• ChemBase编号: 706400
• 分子式: C19H15ClN4O3
• 平均质量: 382.8004
• 单一同位素质量: 382.08326804
• SMILES: C1(=O)N(c2c(c3nc(no3)Cc3c(Cl)cccc3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1c1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H15ClN4O3/c20-14-7-3-1-5-12(14)11-16-21-18(27-23-16)13-6-2-4-8-15(13)24-10-9-17(25)22-19(24)26/h1-8H,9-11H2,(H,22,25,26)
• InChIKey: YWTUTIAAQZVPOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)-1,3-diazinane-2,4-dione
• IUPAC传统名: 1-(2-{3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)-1,3-diazinane-2,4-dione
• 别名: 1-{2-[3-(2-chlorobenzyl)-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): 3.543422
• LogD (pH = 7.4): 3.5433419
• Log P: 3.5434232
• 摩尔折射率: 110.2886 cm^3
• 极化性: 38.029892 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: 3.25
• LOG S: -4.77
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4