(2S,4S)-N-ethyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-propanamidopyrrolidine-2-carboxamide

• ChemBase编号: 384012
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CC)Cc1nc(oc1)c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1coc(n1)c1ccccc1)NC(=O)CC
• InChI: InChI=1S/C20H26N4O3/c1-3-18(25)22-15-10-17(19(26)21-4-2)24(11-15)12-16-13-27-20(23-16)14-8-6-5-7-9-14/h5-9,13,15,17H,3-4,10-12H2,1-2H3,(H,21,26)(H,22,25)/t15-,17-/m0/s1
• InChIKey: IFXJTVHZOCEPQR-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-propanamidopyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-propanamidopyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(propionylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.912387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.732014
• LogD (pH = 7.4): 1.0897155
• Log P: 1.0968577
• 摩尔折射率: 111.774 cm^3
• 极化性: 40.056923 Å^3
• 极化表面积: 87.47 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: 2
• Log P: 0.54
• LOG S: -2.36
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7