N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 435712
• 分子式: C19H21N3OS2
• 平均质量: 371.51954
• 单一同位素质量: 371.11260431
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H21N3OS2/c1-12(2)19-21-13(3)17(25-19)18(23)20-10-15-11-24-16(22-15)9-14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,20,23)
• InChIKey: XXGPYYNBCOOETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.665259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.758435
• LogD (pH = 7.4): 3.7588878
• Log P: 3.7588937
• 摩尔折射率: 101.7206 cm^3
• 极化性: 38.731834 Å^3
• 极化表面积: 54.88 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: 3.76
• LOG S: -5.12
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6