5-acetamido-N-[2-(2-fluorophenyl)ethyl]-1-(2-methoxyethyl)-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 406123
• 分子式: C26H26FN5O3
• 平均质量: 475.5147432
• 单一同位素质量: 475.20196794
• SMILES: n1(c(nc2c1c(C(=O)NCCc1c(F)cccc1)cc(c2)NC(=O)C)c1ncccc1)CCOC
• Canonical SMILES: COCCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NCCc1ccccc1F)c1ccccn1
• InChI: InChI=1S/C26H26FN5O3/c1-17(33)30-19-15-20(26(34)29-12-10-18-7-3-4-8-21(18)27)24-23(16-19)31-25(32(24)13-14-35-2)22-9-5-6-11-28-22/h3-9,11,15-16H,10,12-14H2,1-2H3,(H,29,34)(H,30,33)
• InChIKey: FNVPVHBAPMLPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-N-[2-(2-fluorophenyl)ethyl]-1-(2-methoxyethyl)-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-N-[2-(2-fluorophenyl)ethyl]-3-(2-methoxyethyl)-2-(pyridin-2-yl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methoxyethyl)-2-(2-pyridinyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.54956
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0969765
• LogD (pH = 7.4): 3.097015
• Log P: 3.0970156
• 摩尔折射率: 141.9035 cm^3
• 极化性: 50.804974 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.4
• LOG S: -6.77
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8