N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 468877
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: c1(noc(c1)CC(C)C)C(=O)Nc1c(c(C(=O)Nc2nccs2)ccc1)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)Nc1cccc(c1C)C(=O)Nc1nccs1)C
• InChI: InChI=1S/C19H20N4O3S/c1-11(2)9-13-10-16(23-26-13)18(25)21-15-6-4-5-14(12(15)3)17(24)22-19-20-7-8-27-19/h4-8,10-11H,9H2,1-3H3,(H,21,25)(H,20,22,24)
• InChIKey: LVRLNJIWTAPHJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-isobutyl-N-{2-methyl-3-[(1,3-thiazol-2-ylamino)carbonyl]phenyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.244072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2175384
• LogD (pH = 7.4): 4.216956
• Log P: 4.217547
• 摩尔折射率: 106.7412 cm^3
• 极化性: 38.443256 Å^3
• 极化表面积: 97.12 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: 2
• Log P: 2.68
• LOG S: -4.29
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6