2-chloro-6-fluoro-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 422637
• 分子式: C16H18ClFN4O
• 平均质量: 336.7917232
• 单一同位素质量: 336.11531712
• SMILES: c1(C(=O)NCC2CN(Cc3nc[nH]c3)CC2)c(Cl)cccc1F
• Canonical SMILES: O=C(c1c(F)cccc1Cl)NCC1CCN(C1)Cc1nc[nH]c1
• InChI: InChI=1S/C16H18ClFN4O/c17-13-2-1-3-14(18)15(13)16(23)20-6-11-4-5-22(8-11)9-12-7-19-10-21-12/h1-3,7,10-11H,4-6,8-9H2,(H,19,21)(H,20,23)
• InChIKey: LCJZAQUDEAEMBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-fluoro-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 2-chloro-6-fluoro-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 2-chloro-6-fluoro-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.038648
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.345417
• LogD (pH = 7.4): 1.1678722
• Log P: 1.5661787
• 摩尔折射率: 87.6688 cm^3
• 极化性: 33.02792 Å^3

Provided by Chembridge

• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.72