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

• ChemBase编号: 204311
• 分子式: C25H31NO6
• 平均质量: 441.51674
• 单一同位素质量: 441.21513772
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C25H31NO6/c1-6-7-8-19(23(28)29)26-22(27)10-9-15-14(2)16-11-17-18(25(3,4)5)13-31-20(17)12-21(16)32-24(15)30/h11-13,19H,6-10H2,1-5H3,(H,26,27)(H,28,29)
• InChIKey: MNUOTPFRDZAKGY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260221
• PubChem CID: 3821034

理论计算性质

• Acid pKa: 3.5896842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7211823
• LogD (pH = 7.4): 1.2798985
• Log P: 4.6265206
• 摩尔折射率: 119.5855 cm^3
• 极化性: 47.500984 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