3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(1-hydroxycyclohexyl)methyl]propanamide

• ChemBase编号: 621147
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(CCc1nc2c([nH]1)ccc(c2)F)NCC1(O)CCCCC1
• InChI: InChI=1S/C17H22FN3O2/c18-12-4-5-13-14(10-12)21-15(20-13)6-7-16(22)19-11-17(23)8-2-1-3-9-17/h4-5,10,23H,1-3,6-9,11H2,(H,19,22)(H,20,21)
• InChIKey: GYIRYVHRSFXVAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(1-hydroxycyclohexyl)methyl]propanamide
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(1-hydroxycyclohexyl)methyl]propanamide
• 别名: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-[(1-hydroxycyclohexyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.899152
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5626225
• LogD (pH = 7.4): 1.7957258
• Log P: 1.7998041
• 摩尔折射率: 84.4339 cm^3
• 极化性: 33.817333 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: 1.81
• LOG S: -3.08
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5