N-[(3R,5S)-5-(diethylcarbamoyl)-1-propylpyrrolidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 647341
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(c(nc(o1)C)C)C(=O)N[C@@H]1C[C@H](N(C1)CCC)C(=O)N(CC)CC
• Canonical SMILES: CCCN1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1oc(nc1C)C
• InChI: InChI=1S/C18H30N4O3/c1-6-9-22-11-14(10-15(22)18(24)21(7-2)8-3)20-17(23)16-12(4)19-13(5)25-16/h14-15H,6-11H2,1-5H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: MAPBOWNFWGJSBV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-propylpyrrolidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-propylpyrrolidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: (4R)-4-{[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]amino}-N,N-diethyl-1-propyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.068135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.607135
• LogD (pH = 7.4): -0.14252818
• Log P: 0.054031346
• 摩尔折射率: 96.4532 cm^3
• 极化性: 36.82162 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.98
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7