3-cyclopropyl-1-{4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}urea

• ChemBase编号: 418507
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(nnc(o1)C)c1c(c2ccc(NC(=O)NC3CC3)cc2)cccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1ccccc1c1nnc(o1)C)NC1CC1
• InChI: InChI=1S/C19H18N4O2/c1-12-22-23-18(25-12)17-5-3-2-4-16(17)13-6-8-14(9-7-13)20-19(24)21-15-10-11-15/h2-9,15H,10-11H2,1H3,(H2,20,21,24)
• InChIKey: CBGODUWJOJGFFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-{4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}urea
• IUPAC传统名: 3-cyclopropyl-1-{4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}urea
• 别名: N-cyclopropyl-N'-[2'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-yl]urea

理论计算性质

JChem

• Acid pKa: 13.445799
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.343151
• LogD (pH = 7.4): 2.3431509
• Log P: 2.3431513
• 摩尔折射率: 107.3097 cm^3
• 极化性: 37.399048 Å^3
• 极化表面积: 80.05 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: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.0
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 4