2-(4-methoxy-1H-indol-1-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

• ChemBase编号: 225763
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: n1(c2c(cc1)c(OC)ccc2)CC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)Cn1ccc2c1cccc2OC
• InChI: InChI=1S/C24H28N2O4/c1-28-19-8-6-18(7-9-19)24(11-14-30-15-12-24)17-25-23(27)16-26-13-10-20-21(26)4-3-5-22(20)29-2/h3-10,13H,11-12,14-17H2,1-2H3,(H,25,27)
• InChIKey: STVCTERKAVDCQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-1H-indol-1-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide
• IUPAC传统名: 2-(4-methoxyindol-1-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

登记号

• PubChem SID: 164281673
• PubChem CID: 71753536

理论计算性质

• Acid pKa: 15.3503895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8086498
• LogD (pH = 7.4): 2.8086498
• Log P: 2.8086498
• 摩尔折射率: 115.5577 cm^3
• 极化性: 46.066692 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7
• 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