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

• ChemBase编号: 206325
• 分子式: C28H35NO6
• 平均质量: 481.5806
• 单一同位素质量: 481.24643785
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC1CC[C@@H](C(=O)O)CC1)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(NCC1CC[C@H](CC1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C28H35NO6/c1-15-19(10-11-23(30)29-13-17-6-8-18(9-7-17)26(31)32)27(33)35-25-16(2)24-21(12-20(15)25)22(14-34-24)28(3,4)5/h12,14,17-18H,6-11,13H2,1-5H3,(H,29,30)(H,31,32)/t17?,18-
• InChIKey: ALCRLVQDCOUCDC-WEBLMRDCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262235
• PubChem CID: 1807452

理论计算性质

• Acid pKa: 4.4166093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9022653
• LogD (pH = 7.4): 2.143405
• Log P: 5.018563
• 摩尔折射率: 132.3071 cm^3
• 极化性: 52.21898 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 7
• 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