N-[1-(4-fluorophenyl)propyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 464789
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: n1c([nH]c2c1cc(C(=O)NC(c1ccc(cc1)F)CC)cc2)CO
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C18H18FN3O2/c1-2-14(11-3-6-13(19)7-4-11)22-18(24)12-5-8-15-16(9-12)21-17(10-23)20-15/h3-9,14,23H,2,10H2,1H3,(H,20,21)(H,22,24)
• InChIKey: QQNCSIGHAFNKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)propyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)propyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[1-(4-fluorophenyl)propyl]-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.701145
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4340966
• LogD (pH = 7.4): 2.4455683
• Log P: 2.4459095
• 摩尔折射率: 88.8583 cm^3
• 极化性: 34.70438 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.33
• LOG S: -3.58
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5