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

• ChemBase编号: 490501
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(NC(=O)c2ccc(CN3CC(N(C(=O)C)CC)CC3)cc2)c(onc1C)C
• Canonical SMILES: CCN(C1CCN(C1)Cc1ccc(cc1)C(=O)Nc1c(C)noc1C)C(=O)C
• InChI: InChI=1S/C21H28N4O3/c1-5-25(16(4)26)19-10-11-24(13-19)12-17-6-8-18(9-7-17)21(27)22-20-14(2)23-28-15(20)3/h6-9,19H,5,10-13H2,1-4H3,(H,22,27)
• InChIKey: HUBSPXXCAUBWDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.781817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3167611
• LogD (pH = 7.4): 0.45548025
• Log P: 1.252553
• 摩尔折射率: 110.9229 cm^3
• 极化性: 41.034775 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.63
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6