2-(3-fluorophenoxymethyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 744590
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: c1(C(=O)N(C2CC(NC(C2)(C)C)(C)C)C)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C21H28FN3O3/c1-20(2)10-15(11-21(3,4)24-20)25(5)19(26)17-12-28-18(23-17)13-27-16-8-6-7-14(22)9-16/h6-9,12,15,24H,10-11,13H2,1-5H3
• InChIKey: KZVGRDCOUHOKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-methyl-N-(2,2,6,6-tetramethyl-4-piperidinyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81258684
• LogD (pH = 7.4): -0.37568662
• Log P: 2.4197118
• 摩尔折射率: 104.1568 cm^3
• 极化性: 40.16644 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.15
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5