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

• ChemBase编号: 844476
• 分子式: C16H22N4O2S2
• 平均质量: 366.50148
• 单一同位素质量: 366.11841796
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1nc(sc1)N1CCOCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C16H22N4O2S2/c1-10(2)15-18-11(3)13(24-15)14(21)17-8-12-9-23-16(19-12)20-4-6-22-7-5-20/h9-10H,4-8H2,1-3H3,(H,17,21)
• InChIKey: XORMTHQVPPBLNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.668679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3748682
• LogD (pH = 7.4): 2.3752773
• Log P: 2.3752825
• 摩尔折射率: 95.5344 cm^3
• 极化性: 35.934242 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.48
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5