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

• ChemBase编号: 201831
• 分子式: C23H19NO6
• 平均质量: 405.40006
• 单一同位素质量: 405.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCC(=O)O
• InChI: InChI=1S/C23H19NO6/c1-13-15(7-8-21(25)24-11-22(26)27)23(28)30-20-10-19-17(9-16(13)20)18(12-29-19)14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,24,25)(H,26,27)
• InChIKey: FIWUTFDTAXZISI-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)acetic acid
• IUPAC传统名: (3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)acetic acid

登记号

• PubChem SID: 164257741
• PubChem CID: 1762298

理论计算性质

• Acid pKa: 3.3021111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56739557
• LogD (pH = 7.4): -0.67739105
• Log P: 2.7482657
• 摩尔折射率: 107.8359 cm^3
• 极化性: 43.78893 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