5-acetamido-N-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-N-methyl-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 728153
• 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)N(Cc1ccc(F)cc1)C)cc(c2)NC(=O)C)c1ncccc1)CCOC
• Canonical SMILES: COCCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)N(Cc1ccc(cc1)F)C)c1ccccn1
• InChI: InChI=1S/C26H26FN5O3/c1-17(33)29-20-14-21(26(34)31(2)16-18-7-9-19(27)10-8-18)24-23(15-20)30-25(32(24)12-13-35-3)22-6-4-5-11-28-22/h4-11,14-15H,12-13,16H2,1-3H3,(H,29,33)
• InChIKey: OOXZEMHMNANJKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.590709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0319927
• LogD (pH = 7.4): 3.0320299
• Log P: 3.0320306
• 摩尔折射率: 142.0452 cm^3
• 极化性: 50.80291 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.88
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7