1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(morpholin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 671508
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(nc2c(n1C)ccc(c1nc(no1)C)c2)N1CCOCC1
• Canonical SMILES: Cc1noc(n1)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C15H17N5O2/c1-10-16-14(22-18-10)11-3-4-13-12(9-11)17-15(19(13)2)20-5-7-21-8-6-20/h3-4,9H,5-8H2,1-2H3
• InChIKey: NKWONIUEBHIZMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(morpholin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(morpholin-4-yl)-1,3-benzodiazole
• 别名: 1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-morpholinyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1649108
• LogD (pH = 7.4): 2.5096104
• Log P: 2.5166812
• 摩尔折射率: 93.1837 cm^3
• 极化性: 32.02313 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.58
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 2