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

• ChemBase编号: 769693
• 分子式: C23H22FN3O2
• 平均质量: 391.4380832
• 单一同位素质量: 391.16960518
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: COc1cc(ccc1F)c1nc(c(o1)C)CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C23H22FN3O2/c1-15-21(26-23(29-15)16-7-8-20(24)22(11-16)28-3)14-27(2)13-18-6-4-5-17-12-25-10-9-19(17)18/h4-12H,13-14H2,1-3H3
• InChIKey: PIIWJYVRXCZZSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3636924
• LogD (pH = 7.4): 3.1507566
• Log P: 3.6436455
• 摩尔折射率: 120.6247 cm^3
• 极化性: 43.767845 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.68
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5