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

• ChemBase编号: 206054
• 分子式: C34H31NO6
• 平均质量: 549.61304
• 单一同位素质量: 549.21513772
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C34H31NO6/c1-21-25(13-14-30(36)35-17-15-34(16-18-35,33(38)39)24-11-7-4-8-12-24)32(37)41-28-20-29-27(19-26(21)28)31(22(2)40-29)23-9-5-3-6-10-23/h3-12,19-20H,13-18H2,1-2H3,(H,38,39)
• InChIKey: XDWPLUQBAARDLI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261964
• PubChem CID: 3696644

理论计算性质

• Acid pKa: 4.295644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.227795
• LogD (pH = 7.4): 2.4902647
• Log P: 5.456449
• 摩尔折射率: 154.7756 cm^3
• 极化性: 61.79593 Å^3
• 极化表面积: 97.05 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