methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamido]-4-(methylsulfanyl)butanoate

• ChemBase编号: 225254
• 分子式: C20H25NO6S
• 平均质量: 407.4806
• 单一同位素质量: 407.14025853
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC
• InChI: InChI=1S/C20H25NO6S/c1-12-9-19(23)27-17-11-16(25-2)13(10-14(12)17)5-6-18(22)21-15(7-8-28-4)20(24)26-3/h9-11,15H,5-8H2,1-4H3,(H,21,22)/t15-/m0/s1
• InChIKey: JRYJJDLCKHBXGW-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamido]-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamido]-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164281164
• PubChem CID: 56723792

理论计算性质

• Acid pKa: 12.08169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.268203
• LogD (pH = 7.4): 2.2681954
• Log P: 2.2682033
• 摩尔折射率: 107.3576 cm^3
• 极化性: 41.710148 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 10
• 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