ethyl 1-(furan-2-ylmethyl)-5-methoxy-2-methyl-1H-indole-3-carboxylate

• ChemBase编号: 192129
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: c1(c(n(c2c1cc(cc2)OC)Cc1occc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)n(c2c1cc(OC)cc2)Cc1ccco1
• InChI: InChI=1S/C18H19NO4/c1-4-22-18(20)17-12(2)19(11-14-6-5-9-23-14)16-8-7-13(21-3)10-15(16)17/h5-10H,4,11H2,1-3H3
• InChIKey: OQQQBVMMAFNRHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(furan-2-ylmethyl)-5-methoxy-2-methyl-1H-indole-3-carboxylate
• IUPAC传统名: ethyl 1-(furan-2-ylmethyl)-5-methoxy-2-methylindole-3-carboxylate

登记号

• PubChem SID: 164248039
• PubChem CID: 804969

理论计算性质

• LogD (pH = 7.4): 3.4825785
• Log P: 3.4825785
• 摩尔折射率: 87.4315 cm^3
• 极化性: 34.29893 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4825785

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds