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

• ChemBase编号: 551716
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(CN(C(=O)Nc2cc(c3nn(nn3)C)ccc2C)C)c(onc1C)C
• Canonical SMILES: Cn1nnc(n1)c1ccc(c(c1)NC(=O)N(Cc1c(C)noc1C)C)C
• InChI: InChI=1S/C17H21N7O2/c1-10-6-7-13(16-19-22-24(5)20-16)8-15(10)18-17(25)23(4)9-14-11(2)21-26-12(14)3/h6-8H,9H2,1-5H3,(H,18,25)
• InChIKey: AZEDZXWCVWFBHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.24756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7650628
• LogD (pH = 7.4): 2.765104
• Log P: 2.7651052
• 摩尔折射率: 122.8063 cm^3
• 极化性: 36.184647 Å^3
• 极化表面积: 101.97 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: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.07
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4