3-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 395703
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(C(=O)N(Cc2cscc2)Cc2cnccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1cscc1)Cc1cccnc1)C
• InChI: InChI=1S/C19H21N3O2S/c1-14(2)8-17-9-18(24-21-17)19(23)22(12-16-5-7-25-13-16)11-15-4-3-6-20-10-15/h3-7,9-10,13-14H,8,11-12H2,1-2H3
• InChIKey: VRDXZWCSWZBCKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)isoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0587432
• LogD (pH = 7.4): 3.129985
• Log P: 3.1309943
• 摩尔折射率: 98.7914 cm^3
• 极化性: 37.07337 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.91
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7