N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 225757
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C23H26N2O3/c1-25-20-6-4-3-5-17(20)15-21(25)22(26)24-16-23(11-13-28-14-12-23)18-7-9-19(27-2)10-8-18/h3-10,15H,11-14,16H2,1-2H3,(H,24,26)
• InChIKey: HAWIXNAWYYVZCK-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-2-carboxamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methylindole-2-carboxamide

登记号

• PubChem SID: 164281667
• PubChem CID: 71753530

理论计算性质

• Acid pKa: 15.90391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0659215
• LogD (pH = 7.4): 3.0659218
• Log P: 3.0659218
• 摩尔折射率: 110.1436 cm^3
• 极化性: 43.26466 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