N-methyl-3-(2-methylpropyl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 329519
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccncc2)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1onc(c1)c1ccncc1)C)C
• InChI: InChI=1S/C18H20N4O3/c1-12(2)8-14-9-17(25-20-14)18(23)22(3)11-15-10-16(21-24-15)13-4-6-19-7-5-13/h4-7,9-10,12H,8,11H2,1-3H3
• InChIKey: YUYUAMRAPFGSNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methylpropyl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-3-(2-methylpropyl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9389071
• LogD (pH = 7.4): 1.9436407
• Log P: 1.9437014
• 摩尔折射率: 93.1567 cm^3
• 极化性: 35.763744 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.84
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6