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

• ChemBase编号: 756667
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(cc(no1)C(C)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)CC
• Canonical SMILES: CCN(C(=O)c1onc(c1)C(C)C)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C19H24N4O3/c1-5-23(19(24)17-11-15(12(2)3)22-26-17)9-8-18-20-14-7-6-13(25-4)10-16(14)21-18/h6-7,10-12H,5,8-9H2,1-4H3,(H,20,21)
• InChIKey: NXICIBIHXATVPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.138741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9939235
• LogD (pH = 7.4): 2.4398913
• Log P: 2.4507241
• 摩尔折射率: 98.8035 cm^3
• 极化性: 38.389935 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.47
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7