2-[(2-fluorophenyl)methyl]-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 387999
• 分子式: C25H21FN4O2
• 平均质量: 428.4582432
• 单一同位素质量: 428.16485415
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)c1cc2oc(nc2cc1)Cc1c(F)cccc1)C
• Canonical SMILES: O=C(N(Cc1c(C)nc2n1cccc2)C)c1ccc2c(c1)oc(n2)Cc1ccccc1F
• InChI: InChI=1S/C25H21FN4O2/c1-16-21(30-12-6-5-9-23(30)27-16)15-29(2)25(31)18-10-11-20-22(13-18)32-24(28-20)14-17-7-3-4-8-19(17)26/h3-13H,14-15H2,1-2H3
• InChIKey: JSJBOPYPXQAJMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-fluorobenzyl)-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)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): 2.6099885
• LogD (pH = 7.4): 3.2581334
• Log P: 3.2801123
• 摩尔折射率: 119.9339 cm^3
• 极化性: 45.662678 Å^3
• 极化表面积: 63.64 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: 5
• 质子供体: 0
• Log P: 3.63
• LOG S: -5.31
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 5