N-(2-hydroxyethyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 764858
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)C(c1cccnc1)N1CCOCC1)Cc1nccs1
• InChI: InChI=1S/C17H22N4O3S/c22-8-5-21(13-15-19-4-11-25-15)17(23)16(14-2-1-3-18-12-14)20-6-9-24-10-7-20/h1-4,11-12,16,22H,5-10,13H2
• InChIKey: MWLUREFCEWITPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-(2-hydroxyethyl)-2-morpholin-4-yl-2-pyridin-3-yl-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.18

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.573334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46991798
• LogD (pH = 7.4): -0.42544547
• Log P: -0.42485085
• 摩尔折射率: 94.4041 cm^3
• 极化性: 36.739925 Å^3
• 极化表面积: 78.79 Å^2