4-phenyl-1-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid

• ChemBase编号: 207320
• 分子式: C34H31NO6
• 平均质量: 549.61304
• 单一同位素质量: 549.21513772
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C34H31NO6/c1-20-25-18-27-29(23-10-6-4-7-11-23)22(3)40-31(27)21(2)30(25)41-32(37)26(20)19-28(36)35-16-14-34(15-17-35,33(38)39)24-12-8-5-9-13-24/h4-13,18H,14-17,19H2,1-3H3,(H,38,39)
• InChIKey: QYMQPFXHUKNHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-phenyl-1-(2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid

登记号

• PubChem SID: 164263230
• PubChem CID: 1779368

理论计算性质

• Acid pKa: 3.8988423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.918486
• LogD (pH = 7.4): 2.3111103
• Log P: 5.5253015
• 摩尔折射率: 155.2158 cm^3
• 极化性: 61.71785 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