3-(3,5-dimethylphenyl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 488608
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(onc(c1)C)C1N(C(=O)CCc2cc(cc(c2)C)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H24N2O2/c1-13-9-14(2)11-16(10-13)6-7-19(22)21-8-4-5-17(21)18-12-15(3)20-23-18/h9-12,17H,4-8H2,1-3H3
• InChIKey: BLROUJRXAZOEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethylphenyl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 5-{1-[3-(3,5-dimethylphenyl)propanoyl]pyrrolidin-2-yl}-3-methylisoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3287652
• LogD (pH = 7.4): 3.3287694
• Log P: 3.3287694
• 摩尔折射率: 91.3994 cm^3
• 极化性: 34.55989 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.46
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4