N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide

• ChemBase编号: 333401
• 分子式: C15H16FN3O
• 平均质量: 273.3054432
• 单一同位素质量: 273.12774037
• SMILES: n1c([nH]c2c1cc(cc2)F)CNC(=O)C1CC=CCC1
• Canonical SMILES: O=C(C1CCC=CC1)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C15H16FN3O/c16-11-6-7-12-13(8-11)19-14(18-12)9-17-15(20)10-4-2-1-3-5-10/h1-2,6-8,10H,3-5,9H2,(H,17,20)(H,18,19)
• InChIKey: RAAFYVFALKKRLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.532931
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0433283
• LogD (pH = 7.4): 2.169641
• Log P: 2.171568
• 摩尔折射率: 74.7479 cm^3
• 极化性: 29.261608 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.14
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3