(2R)-3-(benzylsulfanyl)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid

• ChemBase编号: 199937
• 分子式: C26H25NO6S
• 平均质量: 479.5448
• 单一同位素质量: 479.14025853
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C26H25NO6S/c1-15-12-32-22-11-23-20(10-19(15)22)16(2)18(26(31)33-23)8-9-24(28)27-21(25(29)30)14-34-13-17-6-4-3-5-7-17/h3-7,10-12,21H,8-9,13-14H2,1-2H3,(H,27,28)(H,29,30)/t21-/m0/s1
• InChIKey: PIQYHRSIPFECTR-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-(benzylsulfanyl)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid
• IUPAC传统名: (2R)-3-(benzylsulfanyl)-2-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanoic acid

登记号

• PubChem SID: 164255847
• PubChem CID: 1756711

理论计算性质

• Acid pKa: 3.5752115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3202047
• LogD (pH = 7.4): 0.8879471
• Log P: 4.2394824
• 摩尔折射率: 129.2739 cm^3
• 极化性: 50.949005 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 9
• 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