2-(2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)-2-phenylacetic acid

• ChemBase编号: 199917
• 分子式: C29H23NO6
• 平均质量: 481.49602
• 单一同位素质量: 481.15253746
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)c1ccccc1)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C29H23NO6/c1-16-20-13-22-23(18-9-5-3-6-10-18)15-35-26(22)17(2)27(20)36-29(34)21(16)14-24(31)30-25(28(32)33)19-11-7-4-8-12-19/h3-13,15,25H,14H2,1-2H3,(H,30,31)(H,32,33)
• InChIKey: GYIFDGMOJPFJNQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255827
• PubChem CID: 3704024

理论计算性质

• Acid pKa: 3.3790627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6459656
• LogD (pH = 7.4): 1.3454329
• Log P: 4.753548
• 摩尔折射率: 132.634 cm^3
• 极化性: 53.309856 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