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

• ChemBase编号: 546750
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C17H20FN3O3/c1-21-6-5-12(9-21)8-19-17(22)15-10-24-16(20-15)11-23-14-4-2-3-13(18)7-14/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,19,22)
• InChIKey: JZBUEOUTWREXTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.213932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9071577
• LogD (pH = 7.4): -0.2714023
• Log P: 1.242369
• 摩尔折射率: 86.559 cm^3
• 极化性: 32.84216 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 0.59
• LOG S: -2.13
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6