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

• ChemBase编号: 787825
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CNC(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O3/c1-22-8-3-2-6-14(22)10-20-18(23)16-11-25-17(21-16)12-24-15-7-4-5-13(19)9-15/h4-5,7,9,11,14H,2-3,6,8,10,12H2,1H3,(H,20,23)
• InChIKey: XCXRAAWVQPKDKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.197777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25684404
• LogD (pH = 7.4): 1.488237
• Log P: 2.086752
• 摩尔折射率: 90.821 cm^3
• 极化性: 34.67118 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: 3.2
• LOG S: -3.25
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6