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

• ChemBase编号: 386140
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: n1c(onc1C)C(NC(=O)Nc1cc(n2cnnc2)ccc1OC)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)Nc1cc(ccc1OC)n1cnnc1
• InChI: InChI=1S/C16H19N7O3/c1-4-12(15-19-10(2)22-26-15)20-16(24)21-13-7-11(5-6-14(13)25-3)23-8-17-18-9-23/h5-9,12H,4H2,1-3H3,(H2,20,21,24)
• InChIKey: XIRDQIKHRIRQJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.827837
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.90438575
• LogD (pH = 7.4): 0.9045042
• Log P: 0.9045215
• 摩尔折射率: 107.3202 cm^3
• 极化性: 35.294125 Å^3
• 极化表面积: 119.99 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: 7
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.4
• 极化表面积: 119.99 Å^2
• 可自由旋转的化学键: 6