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

• ChemBase编号: 681719
• 分子式: C18H20F3N3O3
• 平均质量: 383.3649096
• 单一同位素质量: 383.14567618
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H20F3N3O3/c1-23-7-6-13(9-23)24(2)17(25)15-10-27-16(22-15)11-26-14-5-3-4-12(8-14)18(19,20)21/h3-5,8,10,13H,6-7,9,11H2,1-2H3
• InChIKey: KTCMKGMPTHNCBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpyrrolidin-3-yl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(1-methylpyrrolidin-3-yl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-(1-methyl-3-pyrrolidinyl)-2-{[3-(trifluoromethyl)phenoxy]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): -0.23596367
• LogD (pH = 7.4): 1.5042998
• Log P: 2.0836432
• 摩尔折射率: 92.2294 cm^3
• 极化性: 34.31105 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.86
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5