N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 219432
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)(C)C)C
• InChI: InChI=1S/C23H30N2O4/c1-13-15(3)28-19-10-20-17(8-16(13)19)14(2)18(22(27)29-20)9-21(26)24-11-23(4,5)12-25(6)7/h8,10H,9,11-12H2,1-7H3,(H,24,26)
• InChIKey: BMXSNOMFCVUTBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164275342
• PubChem CID: 16409337

理论计算性质

• Acid pKa: 14.776582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38921034
• LogD (pH = 7.4): 1.028356
• Log P: 2.9417505
• 摩尔折射率: 113.8488 cm^3
• 极化性: 44.7501 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