N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 219617
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCC(CN(C)C)(C)C)C
• Canonical SMILES: CN(CC(CNC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)(C)C)C
• InChI: InChI=1S/C24H32N2O4/c1-13-9-18-21(22-20(13)14(2)16(4)29-22)15(3)17(23(28)30-18)10-19(27)25-11-24(5,6)12-26(7)8/h9H,10-12H2,1-8H3,(H,25,27)
• InChIKey: POQDCHMVDZSDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164275527
• PubChem CID: 16409512

理论计算性质

• Acid pKa: 14.732984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12421103
• LogD (pH = 7.4): 1.5417773
• Log P: 3.455172
• 摩尔折射率: 118.89 cm^3
• 极化性: 46.517178 Å^3
• 极化表面积: 71.78 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