N-[cyclopropyl(pyridin-2-yl)methyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide

• ChemBase编号: 454903
• 分子式: C18H18Cl2N2O2
• 平均质量: 365.25372
• 单一同位素质量: 364.07453319
• SMILES: N(C(C1CC1)c1ncccc1)(C(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(C(c1ccccn1)C1CC1)C
• InChI: InChI=1S/C18H18Cl2N2O2/c1-22(18(12-5-6-12)15-4-2-3-9-21-15)17(23)11-24-16-8-7-13(19)10-14(16)20/h2-4,7-10,12,18H,5-6,11H2,1H3
• InChIKey: DPJGEHXHEBDSPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(pyridin-2-yl)methyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide
• IUPAC传统名: N-[cyclopropyl(pyridin-2-yl)methyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide
• 别名: N-[cyclopropyl(2-pyridinyl)methyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide

理论计算性质

Provided by Chembridge

• LOG S: -3.04
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.9

JChem

• 摩尔折射率: 93.4518 cm^3
• 极化性: 36.84908 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.523727
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.708827
• LogD (pH = 7.4): 3.7226832
• Log P: 3.722863