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

• ChemBase编号: 207779
• 分子式: C25H31NO6
• 平均质量: 441.51674
• 单一同位素质量: 441.21513772
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)CCCC)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C25H31NO6/c1-7-8-9-19(23(28)29)26-20(27)11-16-13(2)15-10-17-18(25(4,5)6)12-31-21(17)14(3)22(15)32-24(16)30/h10,12,19H,7-9,11H2,1-6H3,(H,26,27)(H,28,29)
• InChIKey: AQPZPKZQFIJYSC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263689
• PubChem CID: 4593650

理论计算性质

• Acid pKa: 3.5664701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7676837
• LogD (pH = 7.4): 1.3409245
• Log P: 4.6953735
• 摩尔折射率: 120.0257 cm^3
• 极化性: 47.4262 Å^3
• 极化表面积: 105.84 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