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

• ChemBase编号: 208719
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H24N2O5/c1-12-11-28-18-10-19-17(9-16(12)18)13(2)15(22(27)29-19)3-4-20(25)24-7-5-14(6-8-24)21(23)26/h9-11,14H,3-8H2,1-2H3,(H2,23,26)
• InChIKey: UVVJQTSPMMNUAT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264629
• PubChem CID: 1785110

理论计算性质

• Acid pKa: 16.234707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6263199
• LogD (pH = 7.4): 1.6263226
• Log P: 1.6263226
• 摩尔折射率: 106.7571 cm^3
• 极化性: 41.95096 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