N-[(2,4-difluorophenyl)methyl]-5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 412992
• 分子式: C24H21F2N5O3
• 平均质量: 465.4520464
• 单一同位素质量: 465.161246
• SMILES: n1(c(nc2c1c(C(=O)NCc1c(cc(cc1)F)F)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1ccc(cc1F)F)C)c1ccncc1
• InChI: InChI=1S/C24H21F2N5O3/c1-31-22-18(24(33)28-12-15-3-4-16(25)9-19(15)26)10-17(29-21(32)13-34-2)11-20(22)30-23(31)14-5-7-27-8-6-14/h3-11H,12-13H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: OSYCVBQIIGSDAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-difluorophenyl)methyl]-5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-[(2,4-difluorophenyl)methyl]-6-(2-methoxyacetamido)-3-methyl-2-(pyridin-4-yl)-1,3-benzodiazole-4-carboxamide
• 别名: N-(2,4-difluorobenzyl)-5-[(methoxyacetyl)amino]-1-methyl-2-(4-pyridinyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.402444
• LogD (pH = 7.4): 2.4375942
• Log P: 2.43806
• 摩尔折射率: 133.1468 cm^3
• 极化性: 46.807926 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.07
• LOG S: -6.0
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6