(2S)-4-methyl-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanoic acid

• ChemBase编号: 201285
• 分子式: C23H27NO6
• 平均质量: 413.46358
• 单一同位素质量: 413.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C
• InChI: InChI=1S/C23H27NO6/c1-11(2)8-18(22(26)27)24-21(25)7-6-15-13(4)17-9-16-12(3)14(5)29-19(16)10-20(17)30-23(15)28/h9-11,18H,6-8H2,1-5H3,(H,24,25)(H,26,27)/t18-/m0/s1
• InChIKey: LQANMTCDSIECLC-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257195
• PubChem CID: 1759516

理论计算性质

• Acid pKa: 3.5907257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7325628
• LogD (pH = 7.4): 0.29063323
• Log P: 3.6368976
• 摩尔折射率: 111.0581 cm^3
• 极化性: 43.748837 Å^3
• 极化表面积: 105.84 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