N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-(5-methyl-1H-indol-1-yl)acetamide

• ChemBase编号: 226362
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1(c2c(cc1)cc(cc2)C)CC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)Cn1ccc2c1ccc(c2)C
• InChI: InChI=1S/C24H28N2O3/c1-18-3-8-22-19(15-18)9-12-26(22)16-23(27)25-17-24(10-13-29-14-11-24)20-4-6-21(28-2)7-5-20/h3-9,12,15H,10-11,13-14,16-17H2,1-2H3,(H,25,27)
• InChIKey: MRIFNNLWXUJCQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-(5-methyl-1H-indol-1-yl)acetamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-(5-methylindol-1-yl)acetamide

登记号

• PubChem SID: 164282272
• PubChem CID: 71692303

理论计算性质

• Acid pKa: 15.533716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4797425
• LogD (pH = 7.4): 3.4797425
• Log P: 3.4797425
• 摩尔折射率: 114.1357 cm^3
• 极化性: 45.324192 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 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