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

• ChemBase编号: 329270
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c1(c(nc(o1)C)C)C(=O)N[C@H]1C[C@H](N(C1)C1CCOCC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1oc(nc1C)C
• InChI: InChI=1S/C18H28N4O4/c1-4-19-17(23)15-9-13(10-22(15)14-5-7-25-8-6-14)21-18(24)16-11(2)20-12(3)26-16/h13-15H,4-10H2,1-3H3,(H,19,23)(H,21,24)/t13-,15-/m0/s1
• InChIKey: NPJPLKJPOWDUSU-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: (4S)-4-{[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]amino}-N-ethyl-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.999356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1284308
• LogD (pH = 7.4): -1.6498578
• Log P: -1.4445969
• 摩尔折射率: 96.0108 cm^3
• 极化性: 36.8334 Å^3
• 极化表面积: 96.7 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: 6
• 质子供体: 2
• Log P: -0.15
• LOG S: -3.04
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5