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

• ChemBase编号: 374279
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1nc(oc1)COc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H21FN4O3/c1-12-16(13(2)24(4)22-12)9-23(3)19(25)17-10-27-18(21-17)11-26-15-7-5-14(20)6-8-15/h5-8,10H,9,11H2,1-4H3
• InChIKey: BWZJXXJLMQHPHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-N-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-N-methyl-N-[(trimethylpyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)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): 1.8628433
• LogD (pH = 7.4): 1.8648887
• Log P: 1.8649149
• 摩尔折射率: 109.1436 cm^3
• 极化性: 36.382263 Å^3
• 极化表面积: 73.39 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: 6
• 质子供体: 0
• Log P: 1.39
• LOG S: -4.05
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6