N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-6-(methoxymethyl)pyridine-2-carboxamide

• ChemBase编号: 643617
• 分子式: C17H18ClFN2O2
• 平均质量: 336.7884232
• 单一同位素质量: 336.10408373
• SMILES: c1(CN(C(=O)c2nc(COC)ccc2)CC)c(F)cccc1Cl
• Canonical SMILES: COCc1cccc(n1)C(=O)N(Cc1c(F)cccc1Cl)CC
• InChI: InChI=1S/C17H18ClFN2O2/c1-3-21(10-13-14(18)7-5-8-15(13)19)17(22)16-9-4-6-12(20-16)11-23-2/h4-9H,3,10-11H2,1-2H3
• InChIKey: QSTNDTBPTLSHRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-6-(methoxymethyl)pyridine-2-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-6-(methoxymethyl)pyridine-2-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-6-(methoxymethyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2246916
• LogD (pH = 7.4): 3.2246923
• Log P: 3.2246923
• 摩尔折射率: 87.8282 cm^3
• 极化性: 33.338253 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.2
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6