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

• ChemBase编号: 563026
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N(Cc1c(F)cccc1)CCO)c2
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)ncn2C)Cc1ccccc1F
• InChI: InChI=1S/C18H18FN3O2/c1-21-12-20-16-10-13(6-7-17(16)21)18(24)22(8-9-23)11-14-4-2-3-5-15(14)19/h2-7,10,12,23H,8-9,11H2,1H3
• InChIKey: QZGZOWLAUKVHPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8880117
• LogD (pH = 7.4): 1.9572653
• Log P: 1.9582455
• 摩尔折射率: 89.8583 cm^3
• 极化性: 34.627575 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.0
• LOG S: -2.44
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5