N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 747423
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2nocc2)C1)Cc1c(OC)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1OC)NC(=O)c1ccon1
• InChI: InChI=1S/C19H24N4O4/c1-3-20-19(25)16-10-14(21-18(24)15-8-9-27-22-15)12-23(16)11-13-6-4-5-7-17(13)26-2/h4-9,14,16H,3,10-12H2,1-2H3,(H,20,25)(H,21,24)/t14-,16+/m1/s1
• InChIKey: XSQBAPPIRQXXDH-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• 别名: (4R)-N-ethyl-4-[(isoxazol-3-ylcarbonyl)amino]-1-(2-methoxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.419987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13380095
• LogD (pH = 7.4): 0.7758941
• Log P: 0.79508716
• 摩尔折射率: 100.062 cm^3
• 极化性: 38.052036 Å^3
• 极化表面积: 96.7 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: 6
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.65
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7