N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methyl-1H-indole-5-carboxamide

• ChemBase编号: 225758
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: n1(c2c(cc1)cc(C(=O)NCC1(c3ccc(cc3)OC)CCOCC1)cc2)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1ccc2c(c1)ccn2C
• InChI: InChI=1S/C23H26N2O3/c1-25-12-9-17-15-18(3-8-21(17)25)22(26)24-16-23(10-13-28-14-11-23)19-4-6-20(27-2)7-5-19/h3-9,12,15H,10-11,13-14,16H2,1-2H3,(H,24,26)
• InChIKey: VHNPIPQRJPPYKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methyl-1H-indole-5-carboxamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methylindole-5-carboxamide

登记号

• PubChem SID: 164281668
• PubChem CID: 71753531

理论计算性质

• Acid pKa: 14.976353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.14592
• LogD (pH = 7.4): 3.1459205
• Log P: 3.1459208
• 摩尔折射率: 110.2661 cm^3
• 极化性: 43.25732 Å^3
• 极化表面积: 52.49 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