3-({1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 594228
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)CCc1c(C)noc1C
• InChI: InChI=1S/C20H25N3O3/c1-13-18(14(2)26-22-13)6-7-19(24)23-9-8-16(12-23)10-15-4-3-5-17(11-15)20(21)25/h3-5,11,16H,6-10,12H2,1-2H3,(H2,21,25)
• InChIKey: STCWLFSJEATASU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5911777
• LogD (pH = 7.4): 1.5912317
• Log P: 1.5912324
• 摩尔折射率: 100.5524 cm^3
• 极化性: 37.48938 Å^3
• 极化表面积: 89.43 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: 1.73
• LOG S: -3.27
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6