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

• ChemBase编号: 204437
• 分子式: C26H33NO6
• 平均质量: 455.54332
• 单一同位素质量: 455.23078778
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)CCCC)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C26H33NO6/c1-7-8-9-20(24(29)30)27-21(28)11-10-16-14(2)17-12-18-19(26(4,5)6)13-32-22(18)15(3)23(17)33-25(16)31/h12-13,20H,7-11H2,1-6H3,(H,27,28)(H,29,30)
• InChIKey: MRNMWKGFVUIVFX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260347
• PubChem CID: 3738240

理论计算性质

• Acid pKa: 3.6060603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2504008
• LogD (pH = 7.4): 1.7990165
• Log P: 5.139942
• 摩尔折射率: 124.6267 cm^3
• 极化性: 49.26528 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds