N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

• ChemBase编号: 225211
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)C1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H26N2O3/c1-27-19-8-6-18(7-9-19)23(11-14-28-15-12-23)22(26)24-13-10-17-16-25-21-5-3-2-4-20(17)21/h2-9,16,25H,10-15H2,1H3,(H,24,26)
• InChIKey: VUUYASNDNAAXGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

登记号

• PubChem SID: 164281121
• PubChem CID: 27456253

理论计算性质

• Log P: 3.258437
• 摩尔折射率: 109.6266 cm^3
• 极化性: 43.557716 Å^3
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.514318
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.258437
• LogD (pH = 7.4): 3.258437

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds