N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-methylpropanamide

• ChemBase编号: 342278
• 分子式: C18H21FN4OS
• 平均质量: 360.4489432
• 单一同位素质量: 360.14201053
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CCc1nc2c([nH]1)ccc(c2)F)C)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C18H21FN4OS/c1-10(18-11(2)25-12(3)20-18)23(4)17(24)8-7-16-21-14-6-5-13(19)9-15(14)22-16/h5-6,9-10H,7-8H2,1-4H3,(H,21,22)
• InChIKey: OXRSQNBZLYIFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-methylpropanamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-methylpropanamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(5-fluoro-1H-benzimidazol-2-yl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.900875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5525053
• LogD (pH = 7.4): 2.7888508
• Log P: 2.7929704
• 摩尔折射率: 95.4242 cm^3
• 极化性: 37.455128 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.96
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5