3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 181317
• 分子式: C28H38N2O3
• 平均质量: 450.61292
• 单一同位素质量: 450.28824309
• SMILES: c1(c(C(C)(C)C)cc(cc1C(C)(C)C)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)O
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)c[nH]2
• InChI: InChI=1S/C28H38N2O3/c1-27(2,3)22-14-18(15-23(26(22)32)28(4,5)6)8-11-25(31)29-13-12-19-17-30-24-10-9-20(33-7)16-21(19)24/h9-10,14-17,30,32H,8,11-13H2,1-7H3,(H,29,31)
• InChIKey: PCOQVDVPUVQRPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164237227
• PubChem CID: 1426625

理论计算性质

• Acid pKa: 10.75403
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 6.213066
• LogD (pH = 7.4): 6.2128773
• Log P: 6.2130685
• 摩尔折射率: 134.9155 cm^3
• 极化性: 53.270206 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds