2-(2-fluorophenoxymethyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 563877
• 分子式: C22H18FN3O3
• 平均质量: 391.3950232
• 单一同位素质量: 391.13321967
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccccc1F)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C22H18FN3O3/c1-26(12-16-6-4-5-15-11-24-10-9-17(15)16)22(27)19-13-29-21(25-19)14-28-20-8-3-2-7-18(20)23/h2-11,13H,12,14H2,1H3
• InChIKey: KOOFGXRBQUNZCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-fluorophenoxy)methyl]-N-(5-isoquinolinylmethyl)-N-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): 2.768371
• LogD (pH = 7.4): 2.876309
• Log P: 2.8779275
• 摩尔折射率: 104.7923 cm^3
• 极化性: 40.797123 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.32
• LOG S: -3.93
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6