N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)morpholine-2-carboxamide

• ChemBase编号: 533470
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: c1(c(nc[nH]1)C)CSCCNC(=O)C1OCCNC1
• Canonical SMILES: Cc1nc[nH]c1CSCCNC(=O)C1CNCCO1
• InChI: InChI=1S/C12H20N4O2S/c1-9-10(16-8-15-9)7-19-5-3-14-12(17)11-6-13-2-4-18-11/h8,11,13H,2-7H2,1H3,(H,14,17)(H,15,16)
• InChIKey: VOJCGOICAGATNY-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)morpholine-2-carboxamide
• IUPAC传统名: N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)morpholine-2-carboxamide
• 别名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.10663
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.0870905
• LogD (pH = 7.4): -1.6612306
• Log P: -1.1146477
• 摩尔折射率: 75.6822 cm^3
• 极化性: 29.431477 Å^3
• 极化表面积: 79.04 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: 4
• 质子供体: 3
• Log P: -1.9
• LOG S: -0.96
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6