2,4-dimethyl-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 673678
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)CC(C)C)c(nc(o1)C)C
• Canonical SMILES: CC(CN(C(=O)c1oc(nc1C)C)Cc1sccc1C)C
• InChI: InChI=1S/C16H22N2O2S/c1-10(2)8-18(9-14-11(3)6-7-21-14)16(19)15-12(4)17-13(5)20-15/h6-7,10H,8-9H2,1-5H3
• InChIKey: OIFBLMHAIYKYRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3-oxazole-5-carboxamide
• 别名: N-isobutyl-2,4-dimethyl-N-[(3-methyl-2-thienyl)methyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7826438
• LogD (pH = 7.4): 2.7826447
• Log P: 2.7826447
• 摩尔折射率: 84.8368 cm^3
• 极化性: 31.91409 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.36
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5