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

• ChemBase编号: 225104
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCNC(=O)C1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NCCn1ccc2c1ccc(c2)OC
• InChI: InChI=1S/C24H28N2O4/c1-28-20-5-3-19(4-6-20)24(10-15-30-16-11-24)23(27)25-12-14-26-13-9-18-17-21(29-2)7-8-22(18)26/h3-9,13,17H,10-12,14-16H2,1-2H3,(H,25,27)
• InChIKey: BYPLEHVAKHWQMO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281014
• PubChem CID: 56723677

理论计算性质

• Acid pKa: 15.422733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.113028
• LogD (pH = 7.4): 3.1130283
• Log P: 3.1130283
• 摩尔折射率: 115.7079 cm^3
• 极化性: 46.06205 Å^3
• 极化表面积: 61.72 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: Rare Derivatives of Natural Compounds