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

• ChemBase编号: 475013
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N(CC1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1CN(C(=O)c1coc(n1)COc1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FN3O3/c1-21-9-3-4-14(21)10-22(2)18(23)16-11-25-17(20-16)12-24-15-7-5-13(19)6-8-15/h5-8,11,14H,3-4,9-10,12H2,1-2H3
• InChIKey: SXEZPMMBSHGQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-N-methyl-N-[(1-methyl-2-pyrrolidinyl)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): -0.7488435
• LogD (pH = 7.4): 1.0251017
• Log P: 1.8658593
• 摩尔折射率: 91.1167 cm^3
• 极化性: 34.67089 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: 1.93
• LOG S: -1.28
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6