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

• ChemBase编号: 224219
• 分子式: C26H25NO6
• 平均质量: 447.4798
• 单一同位素质量: 447.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)OC)Cc1ccccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C26H25NO6/c1-14-13-32-23-16(3)24-19(11-18(14)23)15(2)20(25(29)33-24)12-22(28)27-21(26(30)31-4)10-17-8-6-5-7-9-17/h5-9,11,13,21H,10,12H2,1-4H3,(H,27,28)/t21-/m0/s1
• InChIKey: HUGAHDUKVPAYPY-NRFANRHFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280129
• PubChem CID: 51052204

理论计算性质

• Acid pKa: 12.052932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.054299
• LogD (pH = 7.4): 4.054291
• Log P: 4.0542994
• 摩尔折射率: 122.0631 cm^3
• 极化性: 48.061535 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