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

• ChemBase编号: 204644
• 分子式: C33H29NO6
• 平均质量: 535.58646
• 单一同位素质量: 535.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C33H29NO6/c1-20-24-17-26-28(39-21(2)30(26)22-9-5-3-6-10-22)19-27(24)40-31(36)25(20)18-29(35)34-15-13-33(14-16-34,32(37)38)23-11-7-4-8-12-23/h3-12,17,19H,13-16,18H2,1-2H3,(H,37,38)
• InChIKey: HJODZHANAWGSAU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260554
• PubChem CID: 1769256

理论计算性质

• Acid pKa: 3.8972828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4035616
• LogD (pH = 7.4): 1.7968851
• Log P: 5.01188
• 摩尔折射率: 150.1746 cm^3
• 极化性: 59.951767 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