N-[2-(5-methoxy-1H-indol-1-yl)ethyl]-4-phenyloxane-4-carboxamide

• ChemBase编号: 226009
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCNC(=O)C1(c2ccccc2)CCOCC1
• Canonical SMILES: COc1ccc2c(c1)ccn2CCNC(=O)C1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-27-20-7-8-21-18(17-20)9-13-25(21)14-12-24-22(26)23(10-15-28-16-11-23)19-5-3-2-4-6-19/h2-9,13,17H,10-12,14-16H2,1H3,(H,24,26)
• InChIKey: BMMKUNZVIDKQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-1-yl)ethyl]-4-phenyloxane-4-carboxamide
• IUPAC传统名: N-[2-(5-methoxyindol-1-yl)ethyl]-4-phenyloxane-4-carboxamide

登记号

• PubChem SID: 164281919
• PubChem CID: 71691999

理论计算性质

• Acid pKa: 15.584986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2706995
• LogD (pH = 7.4): 3.2706995
• Log P: 3.2706995
• 摩尔折射率: 109.2447 cm^3
• 极化性: 43.55864 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