1-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-4-carboxamide

• ChemBase编号: 205251
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C21H26N2O5/c1-12-15-4-6-17(27-3)13(2)19(15)28-21(26)16(12)5-7-18(24)23-10-8-14(9-11-23)20(22)25/h4,6,14H,5,7-11H2,1-3H3,(H2,22,25)
• InChIKey: VIHZVRKHEPOGRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxamide

登记号

• PubChem SID: 164261161
• PubChem CID: 1772462

理论计算性质

• Acid pKa: 16.234707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3095253
• LogD (pH = 7.4): 1.3095279
• Log P: 1.309528
• 摩尔折射率: 104.3792 cm^3
• 极化性: 40.12018 Å^3
• 极化表面积: 98.93 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