methyl (2S)-4-methyl-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoate

• ChemBase编号: 224188
• 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)CC(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)CC(C)C
• InChI: InChI=1S/C23H27NO6/c1-11(2)7-18(23(27)28-6)24-19(25)9-17-13(4)16-8-15-12(3)10-29-20(15)14(5)21(16)30-22(17)26/h8,10-11,18H,7,9H2,1-6H3,(H,24,25)/t18-/m0/s1
• InChIKey: GCMWURVCIVZPCU-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-4-methyl-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoate
• IUPAC传统名: methyl (2S)-4-methyl-2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)pentanoate

登记号

• PubChem SID: 164280098
• PubChem CID: 51052173

理论计算性质

• Acid pKa: 12.134587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.652083
• LogD (pH = 7.4): 3.652076
• Log P: 3.652083
• 摩尔折射率: 111.1177 cm^3
• 极化性: 44.00146 Å^3
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 7
• 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