N-{[4-(dimethylamino)phenyl]methyl}-N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]propanamide

• ChemBase编号: 185859
• 分子式: C28H40N2O2
• 平均质量: 436.6294
• 单一同位素质量: 436.30897853
• SMILES: N(C(=O)CC)(CCC(C1CC(OCC1)(C)C)c1ccccc1)Cc1ccc(N(C)C)cc1
• Canonical SMILES: CCC(=O)N(Cc1ccc(cc1)N(C)C)CCC(c1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C28H40N2O2/c1-6-27(31)30(21-22-12-14-25(15-13-22)29(4)5)18-16-26(23-10-8-7-9-11-23)24-17-19-32-28(2,3)20-24/h7-15,24,26H,6,16-21H2,1-5H3
• InChIKey: MGXGZBQGUWYKSQ-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-phenylpropyl]propanamide
• IUPAC传统名: N-{[4-(dimethylamino)phenyl]methyl}-N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]propanamide

登记号

• PubChem SID: 164241769
• PubChem CID: 3129826

理论计算性质

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.212876
• LogD (pH = 7.4): 5.2998323
• Log P: 5.3010616
• 摩尔折射率: 134.2005 cm^3
• 极化性: 51.72612 Å^3

分子性质

产品相关信息

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