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

• ChemBase编号: 199830
• 分子式: C25H22N2O7
• 平均质量: 462.45138
• 单一同位素质量: 462.14270105
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(NCC(=O)NCC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C25H22N2O7/c1-14-16(7-8-22(28)26-11-23(29)27-12-24(30)31)25(32)34-21-10-20-18(9-17(14)21)19(13-33-20)15-5-3-2-4-6-15/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,26,28)(H,27,29)(H,30,31)
• InChIKey: NCKOMHLIYXBDNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]acetic acid
• IUPAC传统名: [2-(3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)acetamido]acetic acid

登记号

• PubChem SID: 164255740
• PubChem CID: 1756367

理论计算性质

• Acid pKa: 3.707104
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.14896637
• LogD (pH = 7.4): -1.659619
• Log P: 1.6429826
• 摩尔折射率: 120.6394 cm^3
• 极化性: 48.690186 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 8
• 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