N-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-N-(pentan-3-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 381611
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: C(=O)(N(Cc1c(F)cccc1)C(CC)CC)c1cc2ncn(c2cc1)CCO
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N(C(CC)CC)Cc1ccccc1F
• InChI: InChI=1S/C22H26FN3O2/c1-3-18(4-2)26(14-17-7-5-6-8-19(17)23)22(28)16-9-10-21-20(13-16)24-15-25(21)11-12-27/h5-10,13,15,18,27H,3-4,11-12,14H2,1-2H3
• InChIKey: DQJGHRIKYHHJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-N-(pentan-3-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-N-(pentan-3-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-(1-ethylpropyl)-N-(2-fluorobenzyl)-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.456238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7128253
• LogD (pH = 7.4): 3.7757907
• Log P: 3.7766733
• 摩尔折射率: 108.0737 cm^3
• 极化性: 41.98821 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.57
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 8