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

• ChemBase编号: 205895
• 分子式: C32H26ClNO6
• 平均质量: 556.00494
• 单一同位素质量: 555.14486524
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Cl)c2)C)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)c1coc2c1cc1c(c2)oc(=O)c(c1C)CC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C32H26ClNO6/c1-19-23-15-25-26(20-7-9-22(33)10-8-20)18-39-27(25)17-28(23)40-30(36)24(19)16-29(35)34-13-11-32(12-14-34,31(37)38)21-5-3-2-4-6-21/h2-10,15,17-18H,11-14,16H2,1H3,(H,37,38)
• InChIKey: XRNWVELKFFZWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(4-chlorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl}-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164261805
• PubChem CID: 1775277

理论计算性质

• Acid pKa: 3.897297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8080585
• LogD (pH = 7.4): 2.2013757
• Log P: 5.4163637
• 摩尔折射率: 149.8297 cm^3
• 极化性: 60.0401 Å^3
• 极化表面积: 97.05 Å^2
• 可自由旋转的化学键: 5
• 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