N,5-dimethyl-3-phenyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-4-carboxamide

• ChemBase编号: 350874
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(C(=O)N(Cc2nc(sc2)C(C)C)C)c(noc1C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1c(C)onc1c1ccccc1)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C19H21N3O2S/c1-12(2)18-20-15(11-25-18)10-22(4)19(23)16-13(3)24-21-17(16)14-8-6-5-7-9-14/h5-9,11-12H,10H2,1-4H3
• InChIKey: CKQCXUZMFBMSDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-3-phenyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,5-dimethyl-3-phenyl-4-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.69915
• LogD (pH = 7.4): 3.6997378
• Log P: 3.6997452
• 摩尔折射率: 99.2266 cm^3
• 极化性: 38.35728 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.16
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5