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

• ChemBase编号: 199700
• 分子式: C27H25NO6
• 平均质量: 459.4905
• 单一同位素质量: 459.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C27H25NO6/c1-16-19(7-8-25(29)28-11-9-18(10-12-28)26(30)31)27(32)34-24-14-23-21(13-20(16)24)22(15-33-23)17-5-3-2-4-6-17/h2-6,13-15,18H,7-12H2,1H3,(H,30,31)
• InChIKey: SGETWBJOLNRLSH-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)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylic acid

登记号

• PubChem SID: 164255610
• PubChem CID: 1804413

理论计算性质

• Acid pKa: 4.338104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3780754
• LogD (pH = 7.4): 0.6321224
• Log P: 3.5670693
• 摩尔折射率: 125.0299 cm^3
• 极化性: 50.427856 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds