(2S)-N-(5-methyl-1,2-oxazol-3-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 221400
• 分子式: C19H23N3O6
• 平均质量: 389.40242
• 单一同位素质量: 389.15868547
• SMILES: N1(C(=O)c2cc(c(c(c2)OC)OC)OC)[C@H](C(=O)Nc2noc(c2)C)CCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCC[C@H]1C(=O)Nc1noc(c1)C
• InChI: InChI=1S/C19H23N3O6/c1-11-8-16(21-28-11)20-18(23)13-6-5-7-22(13)19(24)12-9-14(25-2)17(27-4)15(10-12)26-3/h8-10,13H,5-7H2,1-4H3,(H,20,21,23)/t13-/m0/s1
• InChIKey: WTNNHLUJANLVMP-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(5-methyl-1,2-oxazol-3-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-(5-methyl-1,2-oxazol-3-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164277310
• PubChem CID: 24315216

理论计算性质

• Acid pKa: 11.008809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.486826
• LogD (pH = 7.4): 1.486726
• Log P: 1.4868276
• 摩尔折射率: 102.8728 cm^3
• 极化性: 37.870564 Å^3
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 6
• 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