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

• ChemBase编号: 199122
• 分子式: C27H27NO6
• 平均质量: 461.50638
• 单一同位素质量: 461.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)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)occ1c1ccccc1)C
• InChI: InChI=1S/C27H27NO6/c1-15(2)11-22(26(30)31)28-25(29)10-9-18-16(3)19-12-20-21(17-7-5-4-6-8-17)14-33-23(20)13-24(19)34-27(18)32/h4-8,12-15,22H,9-11H2,1-3H3,(H,28,29)(H,30,31)/t22-/m0/s1
• InChIKey: GGZQOPCAWIQMFY-QFIPXVFZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255032
• PubChem CID: 1754353

理论计算性质

• Acid pKa: 3.5865607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6627896
• LogD (pH = 7.4): 1.2234473
• Log P: 4.5711403
• 摩尔折射率: 126.0034 cm^3
• 极化性: 51.158276 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 8
• 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