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

• ChemBase编号: 225765
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1(ccc2c1cccc2)CCC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)CCn1ccc2c1cccc2
• InChI: InChI=1S/C24H28N2O3/c1-28-21-8-6-20(7-9-21)24(12-16-29-17-13-24)18-25-23(27)11-15-26-14-10-19-4-2-3-5-22(19)26/h2-10,14H,11-13,15-18H2,1H3,(H,25,27)
• InChIKey: UMWVWAZYASAMIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-1-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}propanamide
• IUPAC传统名: 3-(indol-1-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}propanamide

登记号

• PubChem SID: 164281675
• PubChem CID: 71753538

理论计算性质

• Acid pKa: 15.819097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2033336
• LogD (pH = 7.4): 3.2033339
• Log P: 3.2033339
• 摩尔折射率: 113.7939 cm^3
• 极化性: 45.404884 Å^3
• 极化表面积: 52.49 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