5-({2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-(propan-2-yl)pentanenitrile

• ChemBase编号: 166393
• 分子式: C33H42N2O4
• 平均质量: 530.69758
• 单一同位素质量: 530.31445783
• SMILES: c1(c(ccc(c1)CCN(CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C)OCc1ccccc1)OC
• Canonical SMILES: N#CC(c1ccc(c(c1)OC)OC)(C(C)C)CCCN(CCc1ccc(c(c1)OC)OCc1ccccc1)C
• InChI: InChI=1S/C33H42N2O4/c1-25(2)33(24-34,28-14-16-29(36-4)32(22-28)38-6)18-10-19-35(3)20-17-26-13-15-30(31(21-26)37-5)39-23-27-11-8-7-9-12-27/h7-9,11-16,21-22,25H,10,17-20,23H2,1-6H3
• InChIKey: PWIBBBJJFPZJFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-(propan-2-yl)pentanenitrile
• IUPAC传统名: 5-({2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile
• 别名: 3,4-Dimethoxy-α-[3-[[2-[3-methoxy-4-(phenylmethoxy)phenyl]ethyl]methylamino]propyl]-α-(1-methylethyl)benzeneacetonitrile; p-O-Desmethyl p-O-Benzyl Verapamil

登记号

• CAS号: 114829-62-8
• PubChem SID: 162260526
• PubChem CID: 46781152

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3495896
• LogD (pH = 7.4): 4.5145516
• Log P: 6.7676587
• 摩尔折射率: 157.2605 cm^3
• 极化性: 61.146343 Å^3
• 极化表面积: 63.95 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: Acetone; Chloroform; Ethyl Acetate; Methanol
• 外观: Brownish Yellow Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D291050

Intermediate for the preparation of Verapamil metabolite.

参考文献

• Nelson, W.L., et al.: Drug Metab. Dispos., 16, 184 (1988)