1-[4-(difluoromethoxy)-2-methylphenyl]-3-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea

• ChemBase编号: 735264
• 分子式: C15H18F2N4O3
• 平均质量: 340.3252264
• 单一同位素质量: 340.1346969
• SMILES: n1c(onc1C)CN(C(=O)Nc1c(cc(OC(F)F)cc1)C)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1C)OC(F)F)Cc1onc(n1)C
• InChI: InChI=1S/C15H18F2N4O3/c1-4-21(8-13-18-10(3)20-24-13)15(22)19-12-6-5-11(7-9(12)2)23-14(16)17/h5-7,14H,4,8H2,1-3H3,(H,19,22)
• InChIKey: NDEHWOSZHNSKII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea
• IUPAC传统名: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea
• 别名: N'-[4-(difluoromethoxy)-2-methylphenyl]-N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.988477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1883783
• LogD (pH = 7.4): 3.1883783
• Log P: 3.1883786
• 摩尔折射率: 84.8331 cm^3
• 极化性: 30.4362 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.12
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6