(2S)-4-methyl-2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)pentanoic acid

• ChemBase编号: 216563
• 分子式: C23H27NO6
• 平均质量: 413.46358
• 单一同位素质量: 413.18383759
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)N[C@H](C(=O)O)CC(C)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)C
• InChI: InChI=1S/C23H27NO6/c1-10(2)7-16(22(26)27)24-18(25)9-15-13(5)20-17(30-23(15)28)8-11(3)19-12(4)14(6)29-21(19)20/h8,10,16H,7,9H2,1-6H3,(H,24,25)(H,26,27)/t16-/m0/s1
• InChIKey: LQAGGMRIHPDTGX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)pentanoic acid
• IUPAC传统名: (2S)-4-methyl-2-(2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)pentanoic acid

登记号

• PubChem SID: 164272473
• PubChem CID: 8016194

理论计算性质

• Acid pKa: 4.186575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.37435
• LogD (pH = 7.4): 0.6632039
• Log P: 3.7057502
• 摩尔折射率: 111.4983 cm^3
• 极化性: 43.674976 Å^3
• 极化表面积: 105.84 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