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

• ChemBase编号: 526385
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: n1c(csc1CN1C(CC(=O)Nc2cnccc2)COCC1)c1ccccc1
• Canonical SMILES: O=C(CC1COCCN1Cc1scc(n1)c1ccccc1)Nc1cccnc1
• InChI: InChI=1S/C21H22N4O2S/c26-20(23-17-7-4-8-22-12-17)11-18-14-27-10-9-25(18)13-21-24-19(15-28-21)16-5-2-1-3-6-16/h1-8,12,15,18H,9-11,13-14H2,(H,23,26)
• InChIKey: HRZDWJYCZPCIDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.660137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9325033
• LogD (pH = 7.4): 2.4405456
• Log P: 2.4525697
• 摩尔折射率: 109.5494 cm^3
• 极化性: 43.322617 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: 3.2
• LOG S: -4.81
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6