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

• ChemBase编号: 204004
• 分子式: C23H26N2O7
• 平均质量: 442.46174
• 单一同位素质量: 442.17400118
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)NCC(=O)O)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C23H26N2O7/c1-11-13-6-15-16(23(3,4)5)10-31-20(15)12(2)21(13)32-22(30)14(11)7-17(26)24-8-18(27)25-9-19(28)29/h6,10H,7-9H2,1-5H3,(H,24,26)(H,25,27)(H,28,29)
• InChIKey: SILHGXVNZDDHMM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259914
• PubChem CID: 1767492

理论计算性质

• Acid pKa: 3.594934
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.29057878
• LogD (pH = 7.4): -1.7351391
• Log P: 1.6096662
• 摩尔折射率: 114.6093 cm^3
• 极化性: 45.00282 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 7
• 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