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

• ChemBase编号: 201750
• 分子式: C24H27NO6
• 平均质量: 425.47428
• 单一同位素质量: 425.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)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)occ1C
• InChI: InChI=1S/C24H27NO6/c1-13-12-30-20-10-21-19(9-18(13)20)14(2)17(24(29)31-21)7-8-22(26)25-11-15-3-5-16(6-4-15)23(27)28/h9-10,12,15-16H,3-8,11H2,1-2H3,(H,25,26)(H,27,28)/t15?,16-
• InChIKey: HEYIZHCGTGBHPZ-CXIWYSOXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257660
• PubChem CID: 1762054

理论计算性质

• Acid pKa: 4.4166093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.357209
• LogD (pH = 7.4): 0.59834874
• Log P: 3.4735062
• 摩尔折射率: 113.6412 cm^3
• 极化性: 44.940754 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