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

• ChemBase编号: 207460
• 分子式: C23H26N2O7
• 平均质量: 442.46174
• 单一同位素质量: 442.17400118
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C23H26N2O7/c1-12-13(5-6-19(26)24-9-20(27)25-10-21(28)29)22(30)32-18-8-17-15(7-14(12)18)16(11-31-17)23(2,3)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)
• InChIKey: JRHXWDOIASFYKD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263370
• PubChem CID: 1779805

理论计算性质

• Acid pKa: 3.707104
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2511355
• LogD (pH = 7.4): -1.7617898
• Log P: 1.5408134
• 摩尔折射率: 114.1691 cm^3
• 极化性: 45.07598 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