(2S)-1-(3,5-dimethoxybenzoyl)-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 221625
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: N1(C(=O)c2cc(cc(c2)OC)OC)[C@H](C(=O)Nc2noc(c2)C)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCC[C@H]1C(=O)Nc1noc(c1)C
• InChI: InChI=1S/C18H21N3O5/c1-11-7-16(20-26-11)19-17(22)15-5-4-6-21(15)18(23)12-8-13(24-2)10-14(9-12)25-3/h7-10,15H,4-6H2,1-3H3,(H,19,20,22)/t15-/m0/s1
• InChIKey: IUIFFYIYGFWTNT-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(3,5-dimethoxybenzoyl)-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(3,5-dimethoxybenzoyl)-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164277535
• PubChem CID: 24315210

理论计算性质

• Acid pKa: 11.008809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6444973
• LogD (pH = 7.4): 1.6443974
• Log P: 1.644499
• 摩尔折射率: 96.4096 cm^3
• 极化性: 35.31685 Å^3
• 极化表面积: 93.9 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