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

• ChemBase编号: 694399
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(C(=O)NC(c2c(cc(cc2)C)C)c2cnccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(c1ccc(cc1C)C)c1cccnc1)C
• InChI: InChI=1S/C22H25N3O2/c1-14(2)10-18-12-20(27-25-18)22(26)24-21(17-6-5-9-23-13-17)19-8-7-15(3)11-16(19)4/h5-9,11-14,21H,10H2,1-4H3,(H,24,26)
• InChIKey: ZGADUOJXBMMNIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(2,4-dimethylphenyl)(3-pyridinyl)methyl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.529427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.149386
• LogD (pH = 7.4): 4.212573
• Log P: 4.213486
• 摩尔折射率: 106.5415 cm^3
• 极化性: 40.089108 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 3.95
• LOG S: -3.92
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6