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

• ChemBase编号: 323253
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(Cc3occc3)C2)C(=O)N(CC)CC)onc(c1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ccco1)NC(=O)c1onc(c1)C)CC
• InChI: InChI=1S/C19H26N4O4/c1-4-22(5-2)19(25)16-10-14(11-23(16)12-15-7-6-8-26-15)20-18(24)17-9-13(3)21-27-17/h6-9,14,16H,4-5,10-12H2,1-3H3,(H,20,24)/t14-,16-/m0/s1
• InChIKey: DAUFMTDTZQUFOR-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.592613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47788745
• LogD (pH = 7.4): 0.23524766
• Log P: 0.25901005
• 摩尔折射率: 100.476 cm^3
• 极化性: 37.86704 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: -0.34
• LOG S: -2.95
• 极化表面积: 91.82 Å^2
• 可自由旋转的化学键: 7