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

• ChemBase编号: 201454
• 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(c2)c(co1)C)C)CC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C23H19NO6/c1-12-11-29-18-10-19-16(8-15(12)18)13(2)17(23(28)30-19)9-20(25)24-21(22(26)27)14-6-4-3-5-7-14/h3-8,10-11,21H,9H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: AJUBPVJLWLQJAM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257364
• PubChem CID: 3528169

理论计算性质

• Acid pKa: 3.3708026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9908542
• LogD (pH = 7.4): -0.30379224
• Log P: 3.1063225
• 摩尔折射率: 107.4978 cm^3
• 极化性: 42.36341 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