N-methyl-N-(1-methylpiperidin-4-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 217581
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)C
• InChI: InChI=1S/C24H32N2O4/c1-15-18-12-16-6-9-24(2,3)30-20(16)14-21(18)29-23(28)19(15)13-22(27)26(5)17-7-10-25(4)11-8-17/h12,14,17H,6-11,13H2,1-5H3
• InChIKey: AUYSUPQGZKXKRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164273491
• PubChem CID: 16407580

理论计算性质

• Acid pKa: 14.752656
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.62714565
• LogD (pH = 7.4): 1.1134124
• Log P: 2.2937849
• 摩尔折射率: 116.9516 cm^3
• 极化性: 45.19759 Å^3
• 极化表面积: 59.08 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