2-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 331641
• 分子式: C22H18FN3O2
• 平均质量: 375.3956232
• 单一同位素质量: 375.13830505
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1cnccc1)C)c2)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)N(Cc1cccnc1)C
• InChI: InChI=1S/C22H18FN3O2/c1-26(14-15-5-4-10-24-13-15)22(27)17-8-9-19-20(11-17)28-21(25-19)12-16-6-2-3-7-18(16)23/h2-11,13H,12,14H2,1H3
• InChIKey: ZBIQOYJLBQIIEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-fluorobenzyl)-N-methyl-N-(3-pyridinylmethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.152488
• LogD (pH = 7.4): 3.2237554
• Log P: 3.224765
• 摩尔折射率: 103.4296 cm^3
• 极化性: 40.039112 Å^3
• 极化表面积: 59.23 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: 2.85
• LOG S: -4.43
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5