N-(4-fluorophenyl)-5-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-1,3-thiazol-2-amine

• ChemBase编号: 388525
• 分子式: C15H16FN5OS
• 平均质量: 333.3838432
• 单一同位素质量: 333.10595938
• SMILES: c1(nonc1C)CN(Cc1sc(nc1)Nc1ccc(F)cc1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cnc(s1)Nc1ccc(cc1)F
• InChI: InChI=1S/C15H16FN5OS/c1-10-14(20-22-19-10)9-21(2)8-13-7-17-15(23-13)18-12-5-3-11(16)4-6-12/h3-7H,8-9H2,1-2H3,(H,17,18)
• InChIKey: WLCANWBAVMSJKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-5-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-1,3-thiazol-2-amine
• IUPAC传统名: N-(4-fluorophenyl)-5-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-1,3-thiazol-2-amine
• 别名: N-(4-fluorophenyl)-5-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 13.370454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.930416
• LogD (pH = 7.4): 2.4843683
• Log P: 2.498913
• 摩尔折射率: 86.8216 cm^3
• 极化性: 32.102695 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.43
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6