2-(2-chloro-4-fluorophenoxymethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 859109
• 分子式: C18H21ClFN3O3
• 平均质量: 381.8290432
• 单一同位素质量: 381.12554745
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H21ClFN3O3/c1-2-23-7-3-4-13(23)9-21-18(24)15-10-26-17(22-15)11-25-16-6-5-12(20)8-14(16)19/h5-6,8,10,13H,2-4,7,9,11H2,1H3,(H,21,24)
• InChIKey: ILKOFAFPBHQIDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.197806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08500094
• LogD (pH = 7.4): 1.6882
• Log P: 2.603036
• 摩尔折射率: 95.7734 cm^3
• 极化性: 36.623817 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.0
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6