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

• ChemBase编号: 195821
• 分子式: C30H26N2O4
• 平均质量: 478.53844
• 单一同位素质量: 478.18925732
• SMILES: n1(c2c(c3c1cccc3)cc(NC(=O)CCc1c(c3c(oc1=O)cc1c(c3)c(co1)C)C)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C30H26N2O4/c1-4-32-25-8-6-5-7-21(25)24-13-19(9-11-26(24)32)31-29(33)12-10-20-18(3)23-14-22-17(2)16-35-27(22)15-28(23)36-30(20)34/h5-9,11,13-16H,4,10,12H2,1-3H3,(H,31,33)
• InChIKey: JJTPNIRULJYQNM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251731
• PubChem CID: 1799467

理论计算性质

• Acid pKa: 13.916242
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.852171
• LogD (pH = 7.4): 5.852171
• Log P: 5.852171
• 摩尔折射率: 140.2742 cm^3
• 极化性: 56.3754 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