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

• ChemBase编号: 207340
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C25H30N2O5/c1-14-16(5-6-22(28)27-9-7-15(8-10-27)23(26)29)24(30)32-21-12-20-18(11-17(14)21)19(13-31-20)25(2,3)4/h11-13,15H,5-10H2,1-4H3,(H2,26,29)
• InChIKey: QWOLAYBJNMLFPJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263250
• PubChem CID: 1779430

理论计算性质

• Acid pKa: 16.234707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6579547
• LogD (pH = 7.4): 2.6579576
• Log P: 2.6579576
• 摩尔折射率: 120.3818 cm^3
• 极化性: 47.46638 Å^3
• 极化表面积: 102.84 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