2-(2,4-dichlorophenoxy)-N-{[4-(dimethylamino)oxan-4-yl]methyl}acetamide

• ChemBase编号: 558006
• 分子式: C16H22Cl2N2O3
• 平均质量: 361.26348
• 单一同位素质量: 360.10074793
• SMILES: C1(N(C)C)(CNC(=O)COc2c(cc(cc2)Cl)Cl)CCOCC1
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C16H22Cl2N2O3/c1-20(2)16(5-7-22-8-6-16)11-19-15(21)10-23-14-4-3-12(17)9-13(14)18/h3-4,9H,5-8,10-11H2,1-2H3,(H,19,21)
• InChIKey: PRRJTZOAQPNLDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-{[4-(dimethylamino)oxan-4-yl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-{[4-(dimethylamino)oxan-4-yl]methyl}acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.733572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.428807
• LogD (pH = 7.4): 0.11184252
• Log P: 1.82198
• 摩尔折射率: 91.3185 cm^3
• 极化性: 35.93553 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.01
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6