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

• ChemBase编号: 225754
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: n1(ccc2c1cccc2)CC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C23H26N2O3/c1-27-20-8-6-19(7-9-20)23(11-14-28-15-12-23)17-24-22(26)16-25-13-10-18-4-2-3-5-21(18)25/h2-10,13H,11-12,14-17H2,1H3,(H,24,26)
• InChIKey: JHJJCFQKBJQVQK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281664
• PubChem CID: 49752942

理论计算性质

• Acid pKa: 15.48919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.966321
• LogD (pH = 7.4): 2.966321
• Log P: 2.966321
• 摩尔折射率: 109.0945 cm^3
• 极化性: 43.559433 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