3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-N-(2,4-dimethylphenyl)-3-oxopropanamide

• ChemBase编号: 654006
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C2N(C(=O)CC(=O)Nc3c(cc(cc3)C)C)CCC2)c(onc1C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C20H25N3O3/c1-12-7-8-16(13(2)10-12)21-18(24)11-19(25)23-9-5-6-17(23)20-14(3)22-26-15(20)4/h7-8,10,17H,5-6,9,11H2,1-4H3,(H,21,24)
• InChIKey: WLTJMHHOMFZXKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1561575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.655911
• LogD (pH = 7.4): 2.6559503
• Log P: 2.6559515
• 摩尔折射率: 101.9701 cm^3
• 极化性: 37.540905 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.92
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4