N-[(2,6-difluoro-3-methylphenyl)methyl]-7-acetamido-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 330462
• 分子式: C25H23F2N5O2
• 平均质量: 463.4792264
• 单一同位素质量: 463.18198144
• SMILES: c1(c(c(ccc1F)C)F)CNC(=O)c1cc2ncn(c2c(NC(=O)C)c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C25H23F2N5O2/c1-15-6-7-20(26)19(23(15)27)13-29-25(34)17-11-21-24(22(12-17)31-16(2)33)32(14-30-21)10-8-18-5-3-4-9-28-18/h3-7,9,11-12,14H,8,10,13H2,1-2H3,(H,29,34)(H,31,33)
• InChIKey: MSMZLCBASGSYCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methylphenyl)methyl]-7-acetamido-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(2,6-difluoro-3-methylphenyl)methyl]-7-acetamido-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-N-(2,6-difluoro-3-methylbenzyl)-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4400015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8170125
• LogD (pH = 7.4): 3.1384041
• Log P: 3.1437905
• 摩尔折射率: 125.4228 cm^3
• 极化性: 47.120922 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 3.85
• LOG S: -6.75
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7