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

• ChemBase编号: 205551
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)NCC(=O)O
• InChI: InChI=1S/C20H21NO6/c1-10-11-5-13-14(20(2,3)4)9-26-15(13)7-16(11)27-19(25)12(10)6-17(22)21-8-18(23)24/h5,7,9H,6,8H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: WQTQOVFESNWRSA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261461
• PubChem CID: 1773651

理论计算性质

• Acid pKa: 3.2783403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0018634014
• LogD (pH = 7.4): -1.2290708
• Log P: 2.201528
• 摩尔折射率: 96.7646 cm^3
• 极化性: 38.3146 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