1-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxamide

• ChemBase编号: 205237
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C24H28N2O5/c1-13-15-9-17-18(24(2,3)4)12-30-19(17)11-20(15)31-23(29)16(13)10-21(27)26-7-5-14(6-8-26)22(25)28/h9,11-12,14H,5-8,10H2,1-4H3,(H2,25,28)
• InChIKey: DKPLKRRIIUSSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-{3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxamide

登记号

• PubChem SID: 164261147
• PubChem CID: 1772406

理论计算性质

• Acid pKa: 14.695046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2133884
• LogD (pH = 7.4): 2.213389
• Log P: 2.213389
• 摩尔折射率: 115.7808 cm^3
• 极化性: 45.62678 Å^3
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 4
• 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