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

• ChemBase编号: 674893
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(noc(c1)CC(C)C)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N(Cc1onc(c1)c1ccncc1)C)C
• InChI: InChI=1S/C18H20N4O3/c1-12(2)8-14-9-17(21-24-14)18(23)22(3)11-15-10-16(20-25-15)13-4-6-19-7-5-13/h4-7,9-10,12H,8,11H2,1-3H3
• InChIKey: WWTKVGHSDQBWPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 35.766155 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2949347
• LogD (pH = 7.4): 2.2996676
• Log P: 2.2997284
• 摩尔折射率: 93.3625 cm^3

Provided by Chembridge

• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.19