1-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)piperidine-4-carboxamide

• ChemBase编号: 216740
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c1(c(c2c3oc(c(c3c(cc2oc1=O)C)C)C)C)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C23H26N2O5/c1-11-9-17-20(21-19(11)12(2)14(4)29-21)13(3)16(23(28)30-17)10-18(26)25-7-5-15(6-8-25)22(24)27/h9,15H,5-8,10H2,1-4H3,(H2,24,27)
• InChIKey: UTAFVFAJHVGKEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetyl)piperidine-4-carboxamide

登记号

• PubChem SID: 164272650
• PubChem CID: 8016310

理论计算性质

• Acid pKa: 14.5996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8947362
• LogD (pH = 7.4): 1.8947366
• Log P: 1.8947366
• 摩尔折射率: 112.347 cm^3
• 极化性: 43.6379 Å^3
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 3
• 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