3-[(dimethylamino)methyl]-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase编号: 560716
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(nc(cs1)CNC(=O)c1cc(CN(C)C)ccc1)N1CCCC1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)NCc1csc(n1)N1CCCC1)C
• InChI: InChI=1S/C18H24N4OS/c1-21(2)12-14-6-5-7-15(10-14)17(23)19-11-16-13-24-18(20-16)22-8-3-4-9-22/h5-7,10,13H,3-4,8-9,11-12H2,1-2H3,(H,19,23)
• InChIKey: SODYNKREKRZHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}benzamide
• IUPAC传统名: 3-[(dimethylamino)methyl]-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}benzamide
• 别名: 3-[(dimethylamino)methyl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.664469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.056642648
• LogD (pH = 7.4): 1.7160373
• Log P: 2.651788
• 摩尔折射率: 99.3175 cm^3
• 极化性: 37.185974 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.23
• LOG S: -2.76
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6