3-(dimethyl-1,2-oxazol-4-yl)-N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]propanamide

• ChemBase编号: 630411
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(onc1C)C)CCC(=O)NC(c1c(cc(cc1)C)C)c1cnccc1
• Canonical SMILES: O=C(NC(c1ccc(cc1C)C)c1cccnc1)CCc1c(C)noc1C
• InChI: InChI=1S/C22H25N3O2/c1-14-7-8-19(15(2)12-14)22(18-6-5-11-23-13-18)24-21(26)10-9-20-16(3)25-27-17(20)4/h5-8,11-13,22H,9-10H2,1-4H3,(H,24,26)
• InChIKey: BOXXWZMWKZHAPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]propanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -2.96
• 极化表面积: 68.02 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.864087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4214933
• LogD (pH = 7.4): 3.4847698
• Log P: 3.4856567
• 摩尔折射率: 106.6896 cm^3
• 极化性: 40.2179 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6