N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 686976
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(C(=O)N(Cc2c(ncs2)C)Cc2ccccc2)cc(no1)C(C)C
• Canonical SMILES: CC(c1noc(c1)C(=O)N(Cc1scnc1C)Cc1ccccc1)C
• InChI: InChI=1S/C19H21N3O2S/c1-13(2)16-9-17(24-21-16)19(23)22(10-15-7-5-4-6-8-15)11-18-14(3)20-12-25-18/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: FQXIKKPWQGZMHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3019874
• LogD (pH = 7.4): 3.3022227
• Log P: 3.3022256
• 摩尔折射率: 98.8514 cm^3
• 极化性: 37.016403 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.17
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6