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

• ChemBase编号: 583647
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(noc(c1)CCC)C(=O)NC(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C21H23N3O2/c1-4-6-18-12-19(24-26-18)21(25)23-20(17-7-5-10-22-13-17)16-9-8-14(2)15(3)11-16/h5,7-13,20H,4,6H2,1-3H3,(H,23,25)
• InChIKey: FMQURGQJIRKJPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.434393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.218387
• LogD (pH = 7.4): 4.2816057
• Log P: 4.282494
• 摩尔折射率: 102.1987 cm^3
• 极化性: 38.249805 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: 3.8
• LOG S: -3.69
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6