1-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxamide

• ChemBase编号: 206768
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N1CCC(C(=O)N)CC1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N1CCC(CC1)C(=O)N)cc(c2)C
• InChI: InChI=1S/C21H26N2O5/c1-3-4-15-11-19(25)28-17-10-13(2)9-16(20(15)17)27-12-18(24)23-7-5-14(6-8-23)21(22)26/h9-11,14H,3-8,12H2,1-2H3,(H2,22,26)
• InChIKey: XPFXBPDMMJFGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetyl}piperidine-4-carboxamide

登记号

• PubChem SID: 164262678
• PubChem CID: 1777150

理论计算性质

• Acid pKa: 15.669439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7122022
• LogD (pH = 7.4): 1.7122025
• Log P: 1.7122025
• 摩尔折射率: 104.4413 cm^3
• 极化性: 40.119835 Å^3
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 6
• 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