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

• ChemBase编号: 753795
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N(CC1CN(CC1)C)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc(cc1)F)CC1CCN(C1)C
• InChI: InChI=1S/C19H24FN3O3/c1-3-23(11-14-8-9-22(2)10-14)19(24)17-12-26-18(21-17)13-25-16-6-4-15(20)5-7-16/h4-7,12,14H,3,8-11,13H2,1-2H3
• InChIKey: NSAHFZRPVLGAQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-fluorophenoxymethyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-2-(4-fluorophenoxymethyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-ethyl-2-[(4-fluorophenoxy)methyl]-N-[(1-methylpyrrolidin-3-yl)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): -1.2657744
• LogD (pH = 7.4): 0.40883565
• Log P: 1.8228531
• 摩尔折射率: 96.2043 cm^3
• 极化性: 36.501408 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 0.73
• LOG S: -2.46
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7