(2S)-2-N-(5-methyl-1,2-oxazol-3-yl)-1-N-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 221871
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(=O)(N1[C@H](C(=O)Nc2noc(c2)C)CCC1)NC(c1cc(C(=C)C)ccc1)(C)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)NC(c1cccc(c1)C(=C)C)(C)C)Nc1noc(c1)C
• InChI: InChI=1S/C22H28N4O3/c1-14(2)16-8-6-9-17(13-16)22(4,5)24-21(28)26-11-7-10-18(26)20(27)23-19-12-15(3)29-25-19/h6,8-9,12-13,18H,1,7,10-11H2,2-5H3,(H,24,28)(H,23,25,27)/t18-/m0/s1
• InChIKey: PVEBUXFQMYSAOE-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-N-(5-methyl-1,2-oxazol-3-yl)-1-N-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: (2S)-2-N-(5-methyl-1,2-oxazol-3-yl)-1-N-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}pyrrolidine-1,2-dicarboxamide

登记号

• PubChem SID: 164277781
• PubChem CID: 24315234

理论计算性质

• Acid pKa: 11.008225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4535174
• LogD (pH = 7.4): 3.4534173
• Log P: 3.453519
• 摩尔折射率: 114.024 cm^3
• 极化性: 42.418503 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds