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

• ChemBase编号: 198567
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C20H21NO6/c1-4-15(19(23)24)21-18(22)6-5-12-11(3)14-7-13-10(2)9-26-16(13)8-17(14)27-20(12)25/h7-9,15H,4-6H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: XFEVSXHDKQYXOA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254477
• PubChem CID: 3761128

理论计算性质

• Acid pKa: 3.4404535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65686363
• LogD (pH = 7.4): -0.68659294
• Log P: 2.7057486
• 摩尔折射率: 96.7588 cm^3
• 极化性: 38.31611 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