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

• ChemBase编号: 394216
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(nc(o1)C)C)C(=O)N[C@@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC(=O)c1oc(nc1C)C
• InChI: InChI=1S/C20H26N4O3/c1-4-21-19(25)17-10-16(12-24(17)11-15-8-6-5-7-9-15)23-20(26)18-13(2)22-14(3)27-18/h5-9,16-17H,4,10-12H2,1-3H3,(H,21,25)(H,23,26)/t16-,17+/m1/s1
• InChIKey: XOVRTIHXLWTKJA-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.008433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.705184
• LogD (pH = 7.4): 0.26917073
• Log P: 0.3186901
• 摩尔折射率: 102.1479 cm^3
• 极化性: 39.030544 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.85
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6