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

• ChemBase编号: 200612
• 分子式: C29H29NO6
• 平均质量: 487.54366
• 单一同位素质量: 487.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C29H29NO6/c1-17-21(11-12-27(31)30-15-18-7-9-20(10-8-18)28(32)33)29(34)36-26-14-25-23(13-22(17)26)24(16-35-25)19-5-3-2-4-6-19/h2-6,13-14,16,18,20H,7-12,15H2,1H3,(H,30,31)(H,32,33)/t18?,20-
• InChIKey: OVLBBQYBVGJVMU-NKPULZAQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256522
• PubChem CID: 1758349

理论计算性质

• Acid pKa: 4.4166093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.491013
• LogD (pH = 7.4): 1.7321527
• Log P: 4.6073103
• 摩尔折射率: 133.7362 cm^3
• 极化性: 54.11329 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds