5-methoxy-1-methyl-N-(2-phenylethyl)-1H-indole-3-carboxamide

• ChemBase编号: 226626
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c1(c2c(n(c1)C)ccc(c2)OC)C(=O)NCCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(cn2C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C19H20N2O2/c1-21-13-17(16-12-15(23-2)8-9-18(16)21)19(22)20-11-10-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,20,22)
• InChIKey: GRNGUNMKXHFLMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-(2-phenylethyl)-1H-indole-3-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-(2-phenylethyl)indole-3-carboxamide

登记号

• PubChem SID: 164282536
• PubChem CID: 71753784

理论计算性质

• Acid pKa: 15.342258
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2254632
• LogD (pH = 7.4): 3.2254634
• Log P: 3.2254634
• 摩尔折射率: 91.8471 cm^3
• 极化性: 35.951733 Å^3
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 5
• 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