N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-(morpholin-3-yl)acetamide

• ChemBase编号: 355224
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: c1(c(nc[nH]1)C)CSCCNC(=O)CC1NCCOC1
• Canonical SMILES: Cc1nc[nH]c1CSCCNC(=O)CC1COCCN1
• InChI: InChI=1S/C13H22N4O2S/c1-10-12(17-9-16-10)8-20-5-3-15-13(18)6-11-7-19-4-2-14-11/h9,11,14H,2-8H2,1H3,(H,15,18)(H,16,17)
• InChIKey: RDUWTCKFPHCDOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-2-(morpholin-3-yl)acetamide
• 别名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.141836
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.09754
• LogD (pH = 7.4): -1.651588
• Log P: -1.0298243
• 摩尔折射率: 80.3065 cm^3
• 极化性: 31.266073 Å^3
• 极化表面积: 79.04 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: 4
• 质子供体: 3
• Log P: -1.91
• LOG S: -1.05
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 7