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

• ChemBase编号: 204238
• 分子式: C26H31NO6
• 平均质量: 453.52744
• 单一同位素质量: 453.21513772
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C26H31NO6/c1-14-17-9-19-20(26(2,3)4)13-32-21(19)11-22(17)33-25(31)18(14)10-23(28)27-12-15-5-7-16(8-6-15)24(29)30/h9,11,13,15-16H,5-8,10,12H2,1-4H3,(H,27,28)(H,29,30)/t15?,16-
• InChIKey: VVHIMZBKOGZHBX-CXIWYSOXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260148
• PubChem CID: 1768213

理论计算性质

• Acid pKa: 4.4689426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9922311
• LogD (pH = 7.4): 1.226648
• Log P: 4.0605726
• 摩尔折射率: 122.6649 cm^3
• 极化性: 48.61545 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