2-(morpholin-4-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 396066
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: c1(ncc(s1)CNC(=O)C(N1CCOCC1)c1cnccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2S/c26-20(19(17-7-4-8-22-13-17)25-9-11-27-12-10-25)23-14-18-15-24-21(28-18)16-5-2-1-3-6-16/h1-8,13,15,19H,9-12,14H2,(H,23,26)
• InChIKey: ROPBRQRMPODWFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-(pyridin-3-yl)acetamide
• 别名: 2-(4-morpholinyl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.51902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0887973
• LogD (pH = 7.4): 2.1251366
• Log P: 2.1256182
• 摩尔折射率: 118.7738 cm^3
• 极化性: 42.656944 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.32
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6