2-(methylamino)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 749742
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(nc(sc1)NC)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C16H20N4O2S/c1-17-16-19-14(11-23-16)15(21)20(10-13-6-4-8-22-13)9-12-5-2-3-7-18-12/h2-3,5,7,11,13H,4,6,8-10H2,1H3,(H,17,19)
• InChIKey: TVVIPZWYVABOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: 2-(methylamino)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.206888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4620923
• LogD (pH = 7.4): 1.4795437
• Log P: 1.4797711
• 摩尔折射率: 89.6215 cm^3
• 极化性: 33.67783 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: -0.86
• LOG S: -0.9
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6