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

• ChemBase编号: 199719
• 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)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C27H27NO6/c1-3-4-10-22(26(30)31)28-25(29)12-11-18-16(2)19-13-20-21(17-8-6-5-7-9-17)15-33-23(20)14-24(19)34-27(18)32/h5-9,13-15,22H,3-4,10-12H2,1-2H3,(H,28,29)(H,30,31)
• InChIKey: MJAALYDNOUBWAK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255629
• PubChem CID: 3562900

理论计算性质

• Acid pKa: 3.586698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8204715
• LogD (pH = 7.4): 1.3810438
• Log P: 4.7286897
• 摩尔折射率: 126.0558 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: 9
• 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