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

• ChemBase编号: 364797
• 分子式: C15H16FN5O
• 平均质量: 301.3188432
• 单一同位素质量: 301.13388838
• SMILES: n1c([nH]c2c1cc(cc2)F)CNC(=O)CCn1c(ncc1)C
• Canonical SMILES: O=C(CCn1ccnc1C)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C15H16FN5O/c1-10-17-5-7-21(10)6-4-15(22)18-9-14-19-12-3-2-11(16)8-13(12)20-14/h2-3,5,7-8H,4,6,9H2,1H3,(H,18,22)(H,19,20)
• InChIKey: YGLRPINCLCQJPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.82

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.528111
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5808649
• LogD (pH = 7.4): 0.31420282
• Log P: 0.55984575
• 摩尔折射率: 78.9196 cm^3
• 极化性: 31.055983 Å^3
• 极化表面积: 75.6 Å^2