N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide

• ChemBase编号: 535915
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NC(C1=CCCCC1)C
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H22FN3O/c1-12(13-5-3-2-4-6-13)20-18(23)10-9-17-21-15-8-7-14(19)11-16(15)22-17/h5,7-8,11-12H,2-4,6,9-10H2,1H3,(H,20,23)(H,21,22)
• InChIKey: ITAMOFLVDMLXSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.900488
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7329178
• LogD (pH = 7.4): 2.966021
• Log P: 2.9700994
• 摩尔折射率: 88.1746 cm^3
• 极化性: 34.785484 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.54
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5