N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 781500
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(noc(c1)C(C)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C18H22N4O3/c1-11(2)16-10-15(21-25-16)18(23)22(3)8-7-17-19-13-6-5-12(24-4)9-14(13)20-17/h5-6,9-11H,7-8H2,1-4H3,(H,19,20)
• InChIKey: MEGVZQXVUKPXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.138744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.815127
• LogD (pH = 7.4): 2.2610967
• Log P: 2.2719297
• 摩尔折射率: 94.1578 cm^3
• 极化性: 36.553303 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.31
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6