(2R)-N-(carbamoylmethyl)-2-(2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}propanamido)-4-methylpentanamide

• ChemBase编号: 182011
• 分子式: C26H32N4O6S
• 平均质量: 528.62048
• 单一同位素质量: 528.20425576
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(OC(C(=O)N[C@@H](C(=O)NCC(=O)N)CC(C)C)C)c(c2)CC
• Canonical SMILES: CCc1cc2c(cc1OC(C(=O)N[C@@H](C(=O)NCC(=O)N)CC(C)C)C)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C26H32N4O6S/c1-6-16-8-17-21(35-11-18(23(17)32)26-29-14(4)12-37-26)9-20(16)36-15(5)24(33)30-19(7-13(2)3)25(34)28-10-22(27)31/h8-9,11-13,15,19H,6-7,10H2,1-5H3,(H2,27,31)(H,28,34)(H,30,33)/t15?,19-/m1/s1
• InChIKey: YQCYGLFYPYLVLC-XCWJXAQQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237921
• PubChem CID: 16395338

理论计算性质

• Acid pKa: 11.692384
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.157707
• LogD (pH = 7.4): 2.1576881
• Log P: 2.157708
• 摩尔折射率: 137.2979 cm^3
• 极化性: 53.077103 Å^3
• 极化表面积: 149.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds