4-[(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase编号: 206025
• 分子式: C27H33NO6
• 平均质量: 467.55402
• 单一同位素质量: 467.23078778
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC1CC[C@@H](C(=O)O)CC1)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C27H33NO6/c1-14-18-10-20-21(27(3,4)5)13-33-23(20)15(2)24(18)34-26(32)19(14)11-22(29)28-12-16-6-8-17(9-7-16)25(30)31/h10,13,16-17H,6-9,11-12H2,1-5H3,(H,28,29)(H,30,31)/t16?,17-
• InChIKey: FILICPQBOYAFHZ-FITNRVMRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC传统名: 4-[(2-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164261935
• PubChem CID: 1806502

理论计算性质

• Acid pKa: 4.4689426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5056524
• LogD (pH = 7.4): 1.7400694
• Log P: 4.5739937
• 摩尔折射率: 127.7061 cm^3
• 极化性: 50.3796 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6
• 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