N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 529039
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NC(c1cc(c(cc1)O)F)C)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NC(c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C18H18FN3O3/c1-11(12-3-5-17(24)14(19)8-12)21-18(25)13-2-4-16-15(9-13)20-10-22(16)6-7-23/h2-5,8-11,23-24H,6-7H2,1H3,(H,21,25)
• InChIKey: SKIPWFLOSZRDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.395366
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7808198
• LogD (pH = 7.4): 1.8051647
• Log P: 1.8475791
• 摩尔折射率: 91.3613 cm^3
• 极化性: 35.251472 Å^3
• 极化表面积: 87.38 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: 4
• 质子供体: 3
• Log P: 1.59
• LOG S: -2.48
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5