N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 780689
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(nc(sc1)CCC)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C18H24N4O2S/c1-2-5-17-21-15(13-25-17)18(23)20-12-16(14-6-3-4-7-19-14)22-8-10-24-11-9-22/h3-4,6-7,13,16H,2,5,8-12H2,1H3,(H,20,23)
• InChIKey: VHXCQKNQZYNYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.591185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9084764
• LogD (pH = 7.4): 1.960048
• Log P: 1.9607475
• 摩尔折射率: 97.3105 cm^3
• 极化性: 37.6489 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -1.8
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7