2-(dimethyl-1,2-oxazol-4-yl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 378944
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: c1(CC(=O)N(Cc2ccc(OCC(C)C)cc2)Cc2ccncc2)c(onc1C)C
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)Cc1c(C)noc1C)Cc1ccncc1)C
• InChI: InChI=1S/C24H29N3O3/c1-17(2)16-29-22-7-5-20(6-8-22)14-27(15-21-9-11-25-12-10-21)24(28)13-23-18(3)26-30-19(23)4/h5-12,17H,13-16H2,1-4H3
• InChIKey: QLRCITJVFJVMOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-(4-isobutoxybenzyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1551385
• LogD (pH = 7.4): 3.2631662
• Log P: 3.2647862
• 摩尔折射率: 117.4401 cm^3
• 极化性: 44.73241 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.52
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8