N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

• ChemBase编号: 225442
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)C1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C24H28N2O4/c1-28-19-5-3-18(4-6-19)24(10-13-30-14-11-24)23(27)25-12-9-17-16-26-22-8-7-20(29-2)15-21(17)22/h3-8,15-16,26H,9-14H2,1-2H3,(H,25,27)
• InChIKey: DGNRYHAJFFIOIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

登记号

• PubChem SID: 164281352
• PubChem CID: 56763643

理论计算性质

• Acid pKa: 15.425351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1007655
• LogD (pH = 7.4): 3.1007657
• Log P: 3.1007657
• 摩尔折射率: 116.0898 cm^3
• 极化性: 46.0611 Å^3
• 极化表面积: 72.58 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