2-chloro-N-{[4-(dimethylamino)phenyl]methyl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 251512
• 分子式: C16H23ClN2O2
• 平均质量: 310.81902
• 单一同位素质量: 310.14480567
• SMILES: N(C(=O)CCl)(Cc1ccc(N(C)C)cc1)CC1OCCC1
• Canonical SMILES: ClCC(=O)N(Cc1ccc(cc1)N(C)C)CC1CCCO1
• InChI: InChI=1S/C16H23ClN2O2/c1-18(2)14-7-5-13(6-8-14)11-19(16(20)10-17)12-15-4-3-9-21-15/h5-8,15H,3-4,9-12H2,1-2H3
• InChIKey: LJBLKENLIXLKSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[4-(dimethylamino)phenyl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-chloro-N-{[4-(dimethylamino)phenyl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-chloro-N-[4-(dimethylamino)benzyl]-N-(tetrahydrofuran-2-ylmethyl)acetamide

登记号

• MDL号: MFCD09702167
• PubChem SID: 164307422
• PubChem CID: 43408855

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.11733
• LogD (pH = 7.4): 2.2042842
• Log P: 2.2055137
• 摩尔折射率: 86.3084 cm^3
• 极化性: 32.88283 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.656

产品相关信息

• 纯度: 95%