3-methyl-5-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}-1,2-benzoxazole

• ChemBase编号: 747933
• 分子式: C20H16N6O
• 平均质量: 356.38064
• 单一同位素质量: 356.13855916
• SMILES: c1(n(c2ccc(c3nnc([nH]3)C)cc2)ccn1)c1cc2c(noc2cc1)C
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)n1ccnc1c1ccc2c(c1)c(C)no2
• InChI: InChI=1S/C20H16N6O/c1-12-17-11-15(5-8-18(17)27-25-12)20-21-9-10-26(20)16-6-3-14(4-7-16)19-22-13(2)23-24-19/h3-11H,1-2H3,(H,22,23,24)
• InChIKey: LPXJDCOGYDZXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}-1,2-benzoxazole
• IUPAC传统名: 3-methyl-5-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]imidazol-2-yl}-1,2-benzoxazole
• 别名: 3-methyl-5-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}-1,2-benzisoxazole

理论计算性质

JChem

• Acid pKa: 10.684519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9338586
• LogD (pH = 7.4): 2.334259
• Log P: 2.3448873
• 摩尔折射率: 134.1825 cm^3
• 极化性: 40.944702 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.1
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 3