1-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-methyl-3-[1-(1,2-oxazol-3-yl)ethyl]urea

• ChemBase编号: 464369
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: n1(nnnc1C)c1cc(NC(=O)N(C(c2nocc2)C)C)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)N(C(c2ccon2)C)C)cc(c1)n1nnnc1C
• InChI: InChI=1S/C16H19N7O3/c1-10(15-5-6-26-19-15)22(3)16(24)17-12-7-13(9-14(8-12)25-4)23-11(2)18-20-21-23/h5-10H,1-4H3,(H,17,24)
• InChIKey: MNBKMRWSWPYJCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-methyl-3-[1-(1,2-oxazol-3-yl)ethyl]urea
• IUPAC传统名: 1-[3-methoxy-5-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-3-methyl-3-[1-(1,2-oxazol-3-yl)ethyl]urea
• 别名: N-(1-isoxazol-3-ylethyl)-N'-[3-methoxy-5-(5-methyl-1H-tetrazol-1-yl)phenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.775017
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0668348
• LogD (pH = 7.4): 1.0668335
• Log P: 1.0668353
• 摩尔折射率: 97.2562 cm^3
• 极化性: 35.29435 Å^3
• 极化表面积: 111.2 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: 7
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.27
• 极化表面积: 111.2 Å^2
• 可自由旋转的化学键: 5