(2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 764641
• 分子式: C20H20N4O3S
• 平均质量: 396.4628
• 单一同位素质量: 396.12561152
• SMILES: N1(C(=O)Cc2onc(c2)C)[C@H](C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)Cc1onc(c1)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H20N4O3S/c1-13-9-16(27-23-13)10-19(25)24-8-2-3-18(24)20(26)22-15-6-4-14(5-7-15)17-11-28-12-21-17/h4-7,9,11-12,18H,2-3,8,10H2,1H3,(H,22,26)/t18-/m0/s1
• InChIKey: FTCQRSSHWKQXDL-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(3-methylisoxazol-5-yl)acetyl]-N-[4-(1,3-thiazol-4-yl)phenyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.049326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8891549
• LogD (pH = 7.4): 1.889226
• Log P: 1.8892277
• 摩尔折射率: 106.513 cm^3
• 极化性: 40.97204 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.72
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5