{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isoquinolin-5-ylmethyl)methylamine

• ChemBase编号: 318440
• 分子式: C22H20FN3O
• 平均质量: 361.4121032
• 单一同位素质量: 361.1590405
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1nc(oc1C)c1cccc(c1)F
• InChI: InChI=1S/C22H20FN3O/c1-15-21(25-22(27-15)16-5-4-8-19(23)11-16)14-26(2)13-18-7-3-6-17-12-24-10-9-20(17)18/h3-12H,13-14H2,1-2H3
• InChIKey: XJITWFAAVHKJHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isoquinolin-5-ylmethyl)methylamine
• IUPAC传统名: {[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isoquinolin-5-ylmethyl)methylamine
• 别名: 1-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-(5-isoquinolinylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5238998
• LogD (pH = 7.4): 3.3102481
• Log P: 3.8013167
• 摩尔折射率: 114.1615 cm^3
• 极化性: 41.268406 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.25
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5