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

• ChemBase编号: 225759
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c12ccn(c1cccc2C(=O)NCC1(c2ccc(cc2)OC)CCOCC1)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C23H26N2O3/c1-25-13-10-19-20(4-3-5-21(19)25)22(26)24-16-23(11-14-28-15-12-23)17-6-8-18(27-2)9-7-17/h3-10,13H,11-12,14-16H2,1-2H3,(H,24,26)
• InChIKey: HGUNEKUQNKTQEX-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-4-carboxamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methylindole-4-carboxamide

登记号

• PubChem SID: 164281669
• PubChem CID: 71753532

理论计算性质

• Acid pKa: 15.32136
• 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: 43.262115 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