N-[5-(2-{benzyl[1-(4-methoxyphenyl)(2H6)propan-2-yl]amino}-1-hydroxyethyl)-2-(benzyloxy)phenyl]formamide

• ChemBase编号: 161572
• 分子式: C33H36N2O4
• 平均质量: 524.64994
• 单一同位素质量: 524.26750764
• SMILES: C(C(N(CC(c1cc(c(cc1)OCc1ccccc1)NC=O)O)Cc1ccccc1)C)c1ccc(cc1)OC
• Canonical SMILES: O=CNc1cc(ccc1OCc1ccccc1)C(CN(C(Cc1ccc(cc1)OC)C)Cc1ccccc1)O
• InChI: InChI=1S/C33H36N2O4/c1-25(19-26-13-16-30(38-2)17-14-26)35(21-27-9-5-3-6-10-27)22-32(37)29-15-18-33(31(20-29)34-24-36)39-23-28-11-7-4-8-12-28/h3-18,20,24-25,32,37H,19,21-23H2,1-2H3,(H,34,36)
• InChIKey: RVGUTXYKHMDBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(2-{benzyl[1-(4-methoxyphenyl)(^2H₆)propan-2-yl]amino}-1-hydroxyethyl)-2-(benzyloxy)phenyl]formamide
• IUPAC传统名: N-[5-(2-{benzyl[1-(4-methoxyphenyl)(^2H₆)propan-2-yl]amino}-1-hydroxyethyl)-2-(benzyloxy)phenyl]formamide
• 别名: rac-N-Benzyl-N-[2-hydroxyl-2-(4-benzyloxy-3-formamidophenyl)-ethyl]-3-(4-methoxyphenyl)-2-propylamine-d6

登记号

• CAS号: 1216518-77-2
• PubChem SID: 162255707
• PubChem CID: 45038281

理论计算性质

• Acid pKa: 13.037261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.608587
• LogD (pH = 7.4): 3.7269294
• Log P: 6.0366325
• 摩尔折射率: 156.8737 cm^3
• 极化性: 60.39519 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; DMF; DMSO; Ethyl Acetate
• 外观: Yellow Oil