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

• ChemBase编号: 207289
• 分子式: C28H29NO6
• 平均质量: 475.53296
• 单一同位素质量: 475.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)c1ccccc1)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C28H29NO6/c1-15-18(11-12-22(30)29-23(26(31)32)17-9-7-6-8-10-17)27(33)35-25-16(2)24-20(13-19(15)25)21(14-34-24)28(3,4)5/h6-10,13-14,23H,11-12H2,1-5H3,(H,29,30)(H,31,32)
• InChIKey: PLCQFHMTOTVIMM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263199
• PubChem CID: 3773518

理论计算性质

• Acid pKa: 3.413532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0213056
• LogD (pH = 7.4): 1.6964867
• Log P: 5.0959473
• 摩尔折射率: 130.7647 cm^3
• 极化性: 51.484173 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds