N-(1H-indol-6-yl)-4-(4-methoxyphenyl)oxane-4-carboxamide

• ChemBase编号: 225279
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCOCC1)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)Nc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C21H22N2O3/c1-25-18-6-3-16(4-7-18)21(9-12-26-13-10-21)20(24)23-17-5-2-15-8-11-22-19(15)14-17/h2-8,11,14,22H,9-10,12-13H2,1H3,(H,23,24)
• InChIKey: SIZFRAIGERIETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-6-yl)-4-(4-methoxyphenyl)oxane-4-carboxamide
• IUPAC传统名: N-(1H-indol-6-yl)-4-(4-methoxyphenyl)oxane-4-carboxamide

登记号

• PubChem SID: 164281189
• PubChem CID: 56763493

理论计算性质

• Acid pKa: 13.302507
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.262871
• LogD (pH = 7.4): 3.2628706
• Log P: 3.262871
• 摩尔折射率: 101.8174 cm^3
• 极化性: 39.85729 Å^3
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 4
• 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