3-(dimethyl-1,2-oxazol-4-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 779226
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(onc1C)C)CCC(=O)N(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)CCc1c(C)noc1C)Cc1ccncc1
• InChI: InChI=1S/C19H24N4O3/c1-13-17(14(2)26-22-13)4-6-19(25)23(11-15-7-9-20-10-8-15)12-16-3-5-18(24)21-16/h7-10,16H,3-6,11-12H2,1-2H3,(H,21,24)/t16-/m0/s1
• InChIKey: NOSDWTDQHUUJSY-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.712275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09722513
• LogD (pH = 7.4): 0.20526223
• Log P: 0.2068827
• 摩尔折射率: 97.1802 cm^3
• 极化性: 36.826294 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.18
• LOG S: -0.8
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7