N-{[4-(dimethylamino)phenyl]methyl}-N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]acetamide

• ChemBase编号: 186949
• 分子式: C28H40N2O3
• 平均质量: 452.6288
• 单一同位素质量: 452.30389315
• SMILES: N(C(=O)C)(CCC(C1CC(OCC1)(C)C)c1ccc(cc1)OC)Cc1ccc(N(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)C(C1CCOC(C1)(C)C)CCN(C(=O)C)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C28H40N2O3/c1-21(31)30(20-22-7-11-25(12-8-22)29(4)5)17-15-27(23-9-13-26(32-6)14-10-23)24-16-18-33-28(2,3)19-24/h7-14,24,27H,15-20H2,1-6H3
• InChIKey: XDQPEGIICKELSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)phenyl]methyl}-N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]acetamide
• IUPAC传统名: N-{[4-(dimethylamino)phenyl]methyl}-N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]acetamide

登记号

• PubChem SID: 164242859
• PubChem CID: 2902315

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.354669
• LogD (pH = 7.4): 4.441625
• Log P: 4.442855
• 摩尔折射率: 136.0368 cm^3
• 极化性: 52.381058 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Diastereomers
• 分类: Derivatives & analogs of Natural Compounds