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

• ChemBase编号: 219678
• 分子式: C28H32N2O4
• 平均质量: 460.56468
• 单一同位素质量: 460.23620751
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)(C)C)C
• InChI: InChI=1S/C28H32N2O4/c1-18-20(11-12-26(31)29-16-28(2,3)17-30(4)5)27(32)34-25-14-24-22(13-21(18)25)23(15-33-24)19-9-7-6-8-10-19/h6-10,13-15H,11-12,16-17H2,1-5H3,(H,29,31)
• InChIKey: ARADPMPKDKKVRS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275588
• PubChem CID: 16409569

理论计算性质

• Acid pKa: 15.6024065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9895976
• LogD (pH = 7.4): 2.4071672
• Log P: 4.320562
• 摩尔折射率: 133.3951 cm^3
• 极化性: 54.06318 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 8
• 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