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

• ChemBase编号: 828659
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CCO)C(=O)NCC)c(noc1)c1ccccc1
• Canonical SMILES: OCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C19H24N4O4/c1-2-20-19(26)16-10-14(11-23(16)8-9-24)21-18(25)15-12-27-22-17(15)13-6-4-3-5-7-13/h3-7,12,14,16,24H,2,8-11H2,1H3,(H,20,26)(H,21,25)/t14-,16-/m0/s1
• InChIKey: RTTYRKMLMXPDHK-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: (4S)-N-ethyl-1-(2-hydroxyethyl)-4-{[(3-phenylisoxazol-4-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.48114
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7550625
• LogD (pH = 7.4): 0.14503872
• Log P: 0.18540864
• 摩尔折射率: 100.4147 cm^3
• 极化性: 39.317604 Å^3
• 极化表面积: 107.7 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: 3
• Log P: -0.76
• LOG S: -2.58
• 极化表面积: 107.7 Å^2
• 可自由旋转的化学键: 7