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

• ChemBase编号: 333942
• 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(CCc1ncccc1)C)c2)Cc1c(F)cccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F)CCc1ccccn1
• InChI: InChI=1S/C23H20FN3O2/c1-27(13-11-18-7-4-5-12-25-18)23(28)17-9-10-20-21(14-17)29-22(26-20)15-16-6-2-3-8-19(16)24/h2-10,12,14H,11,13,15H2,1H3
• InChIKey: LTZILWZMKIFKLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-fluorobenzyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]-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): 3.4992745
• LogD (pH = 7.4): 3.5426652
• Log P: 3.5432496
• 摩尔折射率: 107.6068 cm^3
• 极化性: 41.882347 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -5.32
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6