N-(9-ethyl-9H-carbazol-3-yl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 198080
• 分子式: C31H28N2O4
• 平均质量: 492.56502
• 单一同位素质量: 492.20490739
• SMILES: n1(c2c(c3c1cccc3)cc(NC(=O)CCc1c(c3c(oc1=O)cc1c(c(c(o1)C)C)c3)C)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C31H28N2O4/c1-5-33-26-9-7-6-8-22(26)25-14-20(10-12-27(25)33)32-30(34)13-11-21-18(3)24-15-23-17(2)19(4)36-28(23)16-29(24)37-31(21)35/h6-10,12,14-16H,5,11,13H2,1-4H3,(H,32,34)
• InChIKey: MIRTVLDWXISAPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9-ethyl-9H-carbazol-3-yl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-(9-ethylcarbazol-3-yl)-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164253990
• PubChem CID: 1752389

理论计算性质

• Acid pKa: 13.916242
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.051732
• LogD (pH = 7.4): 6.051732
• Log P: 6.051732
• 摩尔折射率: 145.4239 cm^3
• 极化性: 58.140423 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds