methyl (2S)-3-methyl-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoate

• ChemBase编号: 224397
• 分子式: C23H27NO6
• 平均质量: 413.46358
• 单一同位素质量: 413.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)OC)C(C)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C23H27NO6/c1-10(2)19(23(27)28-7)24-18(25)9-17-12(4)16-8-15-11(3)14(6)29-20(15)13(5)21(16)30-22(17)26/h8,10,19H,9H2,1-7H3,(H,24,25)/t19-/m0/s1
• InChIKey: IZFHEVWPMFIMHT-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-methyl-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoate
• IUPAC传统名: methyl (2S)-3-methyl-2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanoate

登记号

• PubChem SID: 164280307
• PubChem CID: 51052350

理论计算性质

• Acid pKa: 11.999616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4850292
• LogD (pH = 7.4): 3.4850197
• Log P: 3.4850295
• 摩尔折射率: 111.5894 cm^3
• 极化性: 43.924294 Å^3
• 极化表面积: 94.84 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