2-[(2-{5,6,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-3-yl}ethyl)carbamoyl]benzoic acid

• ChemBase编号: 219446
• 分子式: C24H21NO6
• 平均质量: 419.42664
• 单一同位素质量: 419.1368874
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)occ1CCNC(=O)c1c(C(=O)O)cccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)NCCc1coc2c1cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C24H21NO6/c1-12-13(2)24(29)31-21-14(3)20-19(10-18(12)21)15(11-30-20)8-9-25-22(26)16-6-4-5-7-17(16)23(27)28/h4-7,10-11H,8-9H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: XZFOQLZOXKMNKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{5,6,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-3-yl}ethyl)carbamoyl]benzoic acid
• IUPAC传统名: 2-[(2-{5,6,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl}ethyl)carbamoyl]benzoic acid

登记号

• PubChem SID: 164275356
• PubChem CID: 16409351

理论计算性质

• Acid pKa: 3.664004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0622897
• LogD (pH = 7.4): 0.57625806
• Log P: 3.895883
• 摩尔折射率: 114.6689 cm^3
• 极化性: 43.965572 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5
• 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