4-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid

• ChemBase编号: 199647
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCCC(=O)O
• InChI: InChI=1S/C21H23NO6/c1-11-13(3)27-17-10-18-16(9-15(11)17)12(2)14(21(26)28-18)6-7-19(23)22-8-4-5-20(24)25/h9-10H,4-8H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: OMJGLDLUOFJXDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid
• IUPAC传统名: 4-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)butanoic acid

登记号

• PubChem SID: 164255557
• PubChem CID: 1804247

理论计算性质

• Acid pKa: 4.3813076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1908301
• LogD (pH = 7.4): -0.56265277
• Log P: 2.3396971
• 摩尔折射率: 102.345 cm^3
• 极化性: 40.075367 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 7
• 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