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

• ChemBase编号: 207540
• 分子式: C22H24N2O7
• 平均质量: 428.43516
• 单一同位素质量: 428.15835112
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C22H24N2O7/c1-11-12-5-14-15(22(2,3)4)10-30-16(14)7-17(12)31-21(29)13(11)6-18(25)23-8-19(26)24-9-20(27)28/h5,7,10H,6,8-9H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)
• InChIKey: RNUZVMUCJFNHSR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263450
• PubChem CID: 1780047

理论计算性质

• Acid pKa: 3.594934
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8040002
• LogD (pH = 7.4): -2.2485616
• Log P: 1.0962448
• 摩尔折射率: 109.5681 cm^3
• 极化性: 43.243206 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