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

• ChemBase编号: 202172
• 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(co1)c1ccccc1)c2)C)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C33H29NO6/c1-21-24(12-13-30(35)34-16-14-33(15-17-34,32(37)38)23-10-6-3-7-11-23)31(36)40-29-19-28-26(18-25(21)29)27(20-39-28)22-8-4-2-5-9-22/h2-11,18-20H,12-17H2,1H3,(H,37,38)
• InChIKey: YQSQVSCGUHUHNE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258082
• PubChem CID: 4636869

理论计算性质

• Acid pKa: 4.295644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.028234
• LogD (pH = 7.4): 2.2907035
• Log P: 5.2568874
• 摩尔折射率: 149.6259 cm^3
• 极化性: 60.032368 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