N-{2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}-2-[3-(benzyloxy)-4-methoxyphenyl]-N-[(1S)-1-phenylethyl]acetamide

• ChemBase编号: 161801
• 分子式: C40H41NO5
• 平均质量: 615.75724
• 单一同位素质量: 615.29847342
• SMILES: c1(c(cc(cc1)CCN(C(=O)Cc1ccc(c(c1)OCc1ccccc1)OC)[C@H](c1ccccc1)C)OC)OCc1ccccc1
• Canonical SMILES: COc1cc(CCN([C@H](c2ccccc2)C)C(=O)Cc2ccc(c(c2)OCc2ccccc2)OC)ccc1OCc1ccccc1
• InChI: InChI=1S/C40H41NO5/c1-30(35-17-11-6-12-18-35)41(24-23-31-19-22-37(38(25-31)44-3)45-28-32-13-7-4-8-14-32)40(42)27-34-20-21-36(43-2)39(26-34)46-29-33-15-9-5-10-16-33/h4-22,25-26,30H,23-24,27-29H2,1-3H3/t30-/m0/s1
• InChIKey: MSWNOHPJZQKZES-PMERELPUSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}-2-[3-(benzyloxy)-4-methoxyphenyl]-N-[(1S)-1-phenylethyl]acetamide
• IUPAC传统名: N-{2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}-2-[3-(benzyloxy)-4-methoxyphenyl]-N-[(1S)-1-phenylethyl]acetamide
• 别名: N-[2-(4-Benzyloxy-3-methoxyphenyl)ethyl]-3-benzyloxy-4-methoxy-N-[(1S)-1-phenylethyl]benzeneacetamide

登记号

• PubChem SID: 162255936
• PubChem CID: 71313890

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 8.223847
• LogD (pH = 7.4): 8.223847
• Log P: 8.223847
• 摩尔折射率: 182.4582 cm^3
• 极化性: 71.059456 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - B286430

Intermediate in the preparation of Reticuline (R188500) and its analogs.