N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 659616
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C18H22N4O3/c1-11(2)8-12-9-16(25-22-12)18(23)19-7-6-17-20-14-5-4-13(24-3)10-15(14)21-17/h4-5,9-11H,6-8H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: CRHJPPDSSDSROW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.275647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6977249
• LogD (pH = 7.4): 2.0513961
• Log P: 2.0588417
• 摩尔折射率: 93.7333 cm^3
• 极化性: 36.551796 Å^3
• 极化表面积: 93.04 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: 2
• Log P: 2.4
• LOG S: -3.74
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7