2-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 512543
• 分子式: C23H20FN3O2
• 平均质量: 389.4222032
• 单一同位素质量: 389.15395512
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1ncccc1C)C)c2)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)N(Cc1ncccc1C)C
• InChI: InChI=1S/C23H20FN3O2/c1-15-6-5-11-25-20(15)14-27(2)23(28)17-9-10-19-21(12-17)29-22(26-19)13-16-7-3-4-8-18(16)24/h3-12H,13-14H2,1-2H3
• InChIKey: ZEWLFRQOEWEZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-fluorobenzyl)-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]-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): 3.7626112
• LogD (pH = 7.4): 3.8188875
• Log P: 3.8196583
• 摩尔折射率: 107.9486 cm^3
• 极化性: 41.804474 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: 3.3
• LOG S: -4.96
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5