4-[(2-{2,4,9-trimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase编号: 205814
• 分子式: C30H31NO6
• 平均质量: 501.57024
• 单一同位素质量: 501.21513772
• SMILES: c12c3c(c(c(=O)oc3cc(c1c(c(o2)C)c1ccccc1)C)CC(=O)NCC1CC[C@H](C(=O)O)CC1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)c1ccccc1)C)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C30H31NO6/c1-16-13-23-26(28-25(16)27(18(3)36-28)20-7-5-4-6-8-20)17(2)22(30(35)37-23)14-24(32)31-15-19-9-11-21(12-10-19)29(33)34/h4-8,13,19,21H,9-12,14-15H2,1-3H3,(H,31,32)(H,33,34)/t19?,21-
• InChIKey: NOFFKFLLEAPNIZ-QSNACTPISA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-{2,4,9-trimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC传统名: 4-[(2-{2,4,9-trimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164261724
• PubChem CID: 1774984

理论计算性质

• Acid pKa: 4.4689426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8073828
• LogD (pH = 7.4): 2.0417998
• Log P: 4.8757243
• 摩尔折射率: 139.3261 cm^3
• 极化性: 55.80006 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds