3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 730693
• 分子式: C18H20FN5OS
• 平均质量: 373.4477032
• 单一同位素质量: 373.13725951
• SMILES: c1(nc(cs1)CNC(=O)CCc1nc2c([nH]1)ccc(c2)F)N1CCCC1
• Canonical SMILES: O=C(NCc1csc(n1)N1CCCC1)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H20FN5OS/c19-12-3-4-14-15(9-12)23-16(22-14)5-6-17(25)20-10-13-11-26-18(21-13)24-7-1-2-8-24/h3-4,9,11H,1-2,5-8,10H2,(H,20,25)(H,22,23)
• InChIKey: OTGXKSNANXASQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.899844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.192136
• LogD (pH = 7.4): 2.425613
• Log P: 2.429696
• 摩尔折射率: 97.9795 cm^3
• 极化性: 38.03851 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.81
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6