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

• ChemBase编号: 652883
• 分子式: C18H18ClFN4O3
• 平均质量: 392.8119232
• 单一同位素质量: 392.10514636
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1coc(n1)COc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C18H18ClFN4O3/c1-3-24-7-6-21-16(24)9-23(2)18(25)14-10-27-17(22-14)11-26-15-5-4-12(20)8-13(15)19/h4-8,10H,3,9,11H2,1-2H3
• InChIKey: MROBPLMVCGZFRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.711074
• LogD (pH = 7.4): 2.2286916
• Log P: 2.2453485
• 摩尔折射率: 97.2309 cm^3
• 极化性: 36.67536 Å^3
• 极化表面积: 73.39 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: 6
• 质子供体: 0
• Log P: 1.75
• LOG S: -4.06
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6