2-(4-fluorophenoxymethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 729553
• 分子式: C20H21FN4O3
• 平均质量: 384.4041432
• 单一同位素质量: 384.15976877
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C20H21FN4O3/c1-25(10-17-15-4-2-3-5-16(15)23-24-17)20(26)18-11-28-19(22-18)12-27-14-8-6-13(21)7-9-14/h6-9,11H,2-5,10,12H2,1H3,(H,23,24)
• InChIKey: MPJWBGADIGKQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7080152
• LogD (pH = 7.4): 2.7081256
• Log P: 2.708127
• 摩尔折射率: 101.1779 cm^3
• 极化性: 37.57714 Å^3
• 极化表面积: 84.25 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: 2.05
• LOG S: -4.72
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6