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

• ChemBase编号: 477854
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2nocc2)C1)Cc1oc(cc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)C)NC(=O)c1nocc1)CC
• InChI: InChI=1S/C19H26N4O4/c1-4-22(5-2)19(25)17-10-14(20-18(24)16-8-9-26-21-16)11-23(17)12-15-7-6-13(3)27-15/h6-9,14,17H,4-5,10-12H2,1-3H3,(H,20,24)/t14-,17-/m0/s1
• InChIKey: YITDMORRVLVJGD-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• 别名: (4S)-N,N-diethyl-4-[(isoxazol-3-ylcarbonyl)amino]-1-[(5-methyl-2-furyl)methyl]-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): -0.15859807
• LogD (pH = 7.4): 0.75154054
• Log P: 0.7930504
• 摩尔折射率: 100.7847 cm^3
• 极化性: 37.87088 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: -0.14
• LOG S: -3.12
• 极化表面积: 91.82 Å^2
• 可自由旋转的化学键: 7