N-{[4-(dimethylamino)phenyl]methyl}-N-{2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}acetamide

• ChemBase编号: 185317
• 分子式: C27H38N2O3
• 平均质量: 438.60222
• 单一同位素质量: 438.28824309
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)(C)C)CCN(C(=O)C)Cc1ccc(N(C)C)cc1
• Canonical SMILES: COc1ccccc1C1(CCOC(C1)(C)C)CCN(C(=O)C)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C27H38N2O3/c1-21(30)29(19-22-11-13-23(14-12-22)28(4)5)17-15-27(16-18-32-26(2,3)20-27)24-9-7-8-10-25(24)31-6/h7-14H,15-20H2,1-6H3
• InChIKey: BCIULTFOTMBIAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)phenyl]methyl}-N-{2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}acetamide
• IUPAC传统名: N-{[4-(dimethylamino)phenyl]methyl}-N-{2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}acetamide

登记号

• PubChem SID: 164241227
• PubChem CID: 3129827

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9231281
• LogD (pH = 7.4): 4.0100846
• Log P: 4.011314
• 摩尔折射率: 131.3623 cm^3
• 极化性: 50.53674 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds