3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase编号: 692183
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c2cc(NC(=O)NCCCc3c(onc3C)C)c(cc2)CC)cnnc1
• Canonical SMILES: CCc1ccc(cc1NC(=O)NCCCc1c(C)noc1C)n1cnnc1
• InChI: InChI=1S/C19H24N6O2/c1-4-15-7-8-16(25-11-21-22-12-25)10-18(15)23-19(26)20-9-5-6-17-13(2)24-27-14(17)3/h7-8,10-12H,4-6,9H2,1-3H3,(H2,20,23,26)
• InChIKey: XLVKZKHNAKJUCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea
• IUPAC传统名: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]urea
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-N'-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.450417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0147796
• LogD (pH = 7.4): 2.0149667
• Log P: 2.0149696
• 摩尔折射率: 117.453 cm^3
• 极化性: 38.949135 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.12
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 7