3-(1H-1,3-benzodiazol-1-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]propanamide

• ChemBase编号: 620049
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: n1cn(c2c1cccc2)CCC(=O)NC(c1cc(c(cc1)O)F)C
• Canonical SMILES: O=C(NC(c1ccc(c(c1)F)O)C)CCn1cnc2c1cccc2
• InChI: InChI=1S/C18H18FN3O2/c1-12(13-6-7-17(23)14(19)10-13)21-18(24)8-9-22-11-20-15-4-2-3-5-16(15)22/h2-7,10-12,23H,8-9H2,1H3,(H,21,24)
• InChIKey: PMCUJXCNMORERF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-1-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-(1,3-benzodiazol-1-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]propanamide
• 别名: 3-(1H-benzimidazol-1-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.395995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2904153
• LogD (pH = 7.4): 2.547288
• Log P: 2.5950942
• 摩尔折射率: 88.5968 cm^3
• 极化性: 34.903847 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 2.11
• LOG S: -2.81
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5