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

• ChemBase编号: 333371
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(cc(no1)C(C)C)C(=O)Nc1c(c(C(=O)Nc2nccs2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NC(=O)c1onc(c1)C(C)C)Nc1nccs1
• InChI: InChI=1S/C18H18N4O3S/c1-10(2)14-9-15(25-22-14)17(24)20-13-6-4-5-12(11(13)3)16(23)21-18-19-7-8-26-18/h4-10H,1-3H3,(H,20,24)(H,19,21,23)
• InChIKey: NRWLBXDWLGMAOO-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}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-{2-methyl-3-[(1,3-thiazol-2-ylamino)carbonyl]phenyl}isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.746906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6728938
• LogD (pH = 7.4): 3.6710663
• Log P: 3.6729183
• 摩尔折射率: 101.9603 cm^3
• 极化性: 36.609146 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.74
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5