4-[(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase编号: 199594
• 分子式: C25H29NO6
• 平均质量: 439.50086
• 单一同位素质量: 439.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(NCC1CC[C@H](CC1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H29NO6/c1-13-15(3)31-21-11-22-20(10-19(13)21)14(2)18(25(30)32-22)8-9-23(27)26-12-16-4-6-17(7-5-16)24(28)29/h10-11,16-17H,4-9,12H2,1-3H3,(H,26,27)(H,28,29)/t16?,17-
• InChIKey: GCMVHJRECYVDHQ-FITNRVMRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255504
• PubChem CID: 1804027

理论计算性质

• Acid pKa: 4.4166093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5567703
• LogD (pH = 7.4): 0.79791003
• Log P: 3.6730676
• 摩尔折射率: 118.7909 cm^3
• 极化性: 46.701485 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