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

• ChemBase编号: 489556
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)N(Cc2nnc(o2)C)C)c(cc1)C
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)Nc1cc(ccc1C)c1nnc(o1)C)C
• InChI: InChI=1S/C16H18N6O3/c1-9-5-6-12(15-21-19-11(3)25-15)7-13(9)17-16(23)22(4)8-14-20-18-10(2)24-14/h5-7H,8H2,1-4H3,(H,17,23)
• InChIKey: MYDGJAQHNXPEAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.219679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13039732
• LogD (pH = 7.4): -0.13039772
• Log P: -0.1303971
• 摩尔折射率: 104.2061 cm^3
• 极化性: 33.64897 Å^3
• 极化表面积: 110.18 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: 7
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.86
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 4