N-[(3S,5S)-5-(diethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 380404
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2nocc2)C1)Cc1cocc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ccoc1)NC(=O)c1ccon1)CC
• InChI: InChI=1S/C18H24N4O4/c1-3-21(4-2)18(24)16-9-14(19-17(23)15-6-8-26-20-15)11-22(16)10-13-5-7-25-12-13/h5-8,12,14,16H,3-4,9-11H2,1-2H3,(H,19,23)/t14-,16-/m0/s1
• InChIKey: CNINHXJHTDUCCE-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• 别名: (4S)-N,N-diethyl-1-(3-furylmethyl)-4-[(isoxazol-3-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.421914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11080912
• LogD (pH = 7.4): 0.6464919
• Log P: 0.67348796
• 摩尔折射率: 95.7575 cm^3
• 极化性: 36.11284 Å^3
• 极化表面积: 91.82 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: 1
• Log P: -0.6
• LOG S: -2.62
• 极化表面积: 91.82 Å^2
• 可自由旋转的化学键: 7