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

• ChemBase编号: 611299
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n(ccn1)C)C(NC(=O)Nc1cc(c2nnc(o2)C)ccc1C)C(C)C
• Canonical SMILES: O=C(NC(c1nccn1C)C(C)C)Nc1cc(ccc1C)c1nnc(o1)C
• InChI: InChI=1S/C19H24N6O2/c1-11(2)16(17-20-8-9-25(17)5)22-19(26)21-15-10-14(7-6-12(15)3)18-24-23-13(4)27-18/h6-11,16H,1-5H3,(H2,21,22,26)
• InChIKey: VJBHJECKEHYHBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.334983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.596625
• LogD (pH = 7.4): 2.0880387
• Log P: 2.1028879
• 摩尔折射率: 115.2841 cm^3
• 极化性: 38.962395 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.99
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5