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

• ChemBase编号: 201033
• 分子式: C28H27NO6
• 平均质量: 473.51708
• 单一同位素质量: 473.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C28H27NO6/c1-16-20-11-22-23(18-5-3-2-4-6-18)15-34-24(22)13-25(20)35-28(33)21(16)12-26(30)29-14-17-7-9-19(10-8-17)27(31)32/h2-6,11,13,15,17,19H,7-10,12,14H2,1H3,(H,29,30)(H,31,32)/t17?,19-
• InChIKey: CVJHNVSDGABJKP-IBFNMHAXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256943
• PubChem CID: 1758858

理论计算性质

• Acid pKa: 4.4689426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0944002
• LogD (pH = 7.4): 1.3288171
• Log P: 4.1627417
• 摩尔折射率: 129.1352 cm^3
• 极化性: 52.27038 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