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

• ChemBase编号: 576289
• 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)CCOc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CCOc1ccccc1)NC(=O)c1nocc1
• InChI: InChI=1S/C19H24N4O4/c1-2-20-19(25)17-12-14(21-18(24)16-8-10-27-22-16)13-23(17)9-11-26-15-6-4-3-5-7-15/h3-8,10,14,17H,2,9,11-13H2,1H3,(H,20,25)(H,21,24)/t14-,17-/m0/s1
• InChIKey: RBSVQTASHQUKPB-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.419934
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.016400373
• LogD (pH = 7.4): 0.8397479
• Log P: 0.8723349
• 摩尔折射率: 99.5384 cm^3
• 极化性: 38.05633 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.25
• LOG S: -3.01
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8