2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide

• ChemBase编号: 217126
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1ccc(N2CCC(CC2)C)cc1
• Canonical SMILES: CC1CCN(CC1)c1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C27H28N2O4/c1-16-8-10-29(11-9-16)20-6-4-19(5-7-20)28-26(30)13-23-18(3)22-12-21-17(2)15-32-24(21)14-25(22)33-27(23)31/h4-7,12,14-16H,8-11,13H2,1-3H3,(H,28,30)
• InChIKey: YPSKWDHSTXFMPM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273036
• PubChem CID: 16407248

理论计算性质

• Acid pKa: 10.953673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7972345
• LogD (pH = 7.4): 4.952399
• Log P: 4.9549074
• 摩尔折射率: 129.7329 cm^3
• 极化性: 49.61315 Å^3
• 极化表面积: 71.78 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