2-phenyl-2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetic acid

• ChemBase编号: 201866
• 分子式: C25H23NO6
• 平均质量: 433.45322
• 单一同位素质量: 433.15253746
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)c1ccccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C25H23NO6/c1-13-12-31-22-15(3)23-19(11-18(13)22)14(2)17(25(30)32-23)9-10-20(27)26-21(24(28)29)16-7-5-4-6-8-16/h4-8,11-12,21H,9-10H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: MXDOBYPFKRBABU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257776
• PubChem CID: 4615653

理论计算性质

• Acid pKa: 3.4143078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9904131
• LogD (pH = 7.4): 0.66505265
• Log P: 4.0643125
• 摩尔折射率: 117.14 cm^3
• 极化性: 45.966053 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