N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methyl-1H-indole-3-carboxamide

• ChemBase编号: 225770
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H26N2O3/c1-25-15-20(19-5-3-4-6-21(19)25)22(26)24-16-23(11-13-28-14-12-23)17-7-9-18(27-2)10-8-17/h3-10,15H,11-14,16H2,1-2H3,(H,24,26)
• InChIKey: IUYBOQZUFTXZTA-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-3-carboxamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methylindole-3-carboxamide

登记号

• PubChem SID: 164281680
• PubChem CID: 53507314

理论计算性质

• Acid pKa: 15.170761
• 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: 43.264645 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