N-(2,4-dimethylphenyl)-3-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)formamido]propanamide

• ChemBase编号: 559864
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C1(ON=C(C1)C)C(=O)NCCC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCNC(=O)C1ON=C(C1)C
• InChI: InChI=1S/C16H21N3O3/c1-10-4-5-13(11(2)8-10)18-15(20)6-7-17-16(21)14-9-12(3)19-22-14/h4-5,8,14H,6-7,9H2,1-3H3,(H,17,21)(H,18,20)
• InChIKey: MHEVRVBVEBJESV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-3-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)formamido]propanamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-3-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)formamido]propanamide
• 别名: N-{3-[(2,4-dimethylphenyl)amino]-3-oxopropyl}-3-methyl-4,5-dihydroisoxazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.493752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.70926
• LogD (pH = 7.4): 1.7148046
• Log P: 1.7148758
• 摩尔折射率: 84.3316 cm^3
• 极化性: 31.708256 Å^3
• 极化表面积: 79.79 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: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.85
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 5