N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 681358
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)c2ccc(cc2)C)[C@H](C(=O)NCC)C[C@H](NC(=O)c2nocc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1)C)NC(=O)c1ccon1
• InChI: InChI=1S/C19H22N4O4/c1-3-20-18(25)16-10-14(21-17(24)15-8-9-27-22-15)11-23(16)19(26)13-6-4-12(2)5-7-13/h4-9,14,16H,3,10-11H2,1-2H3,(H,20,25)(H,21,24)/t14-,16-/m0/s1
• InChIKey: KTQZJBSNVRJRAX-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.419412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.82277536
• LogD (pH = 7.4): 0.8227718
• Log P: 0.8227755
• 摩尔折射率: 98.9691 cm^3
• 极化性: 36.80178 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.37
• LOG S: -2.04
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5