(2R)-1-(2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 184158
• 分子式: C23H25N3O5S
• 平均质量: 455.5267
• 单一同位素质量: 455.15149192
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(OC(C(=O)N1[C@@H](C(=O)N)CCC1)C)c(c2)CC
• Canonical SMILES: CCc1cc2c(cc1OC(C(=O)N1CCC[C@@H]1C(=O)N)C)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C23H25N3O5S/c1-4-14-8-15-19(30-10-16(20(15)27)22-25-12(2)11-32-22)9-18(14)31-13(3)23(29)26-7-5-6-17(26)21(24)28/h8-11,13,17H,4-7H2,1-3H3,(H2,24,28)/t13?,17-/m1/s1
• InChIKey: CUXPNYORHZGEGG-LRHAYUFXSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-(2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-(2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxy}propanoyl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164240068
• PubChem CID: 16395901

理论计算性质

• Acid pKa: 15.266403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2815459
• LogD (pH = 7.4): 2.2815466
• Log P: 2.2815466
• 摩尔折射率: 118.5099 cm^3
• 极化性: 45.59524 Å^3
• 极化表面积: 111.82 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: Rare Derivatives of Natural Compounds