N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1H-imidazole-2-carboxamide

• ChemBase编号: 620621
• 分子式: C10H16N4O4S
• 平均质量: 288.32344
• 单一同位素质量: 288.08922601
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1ncc[nH]1)C
• Canonical SMILES: O=C(c1ncc[nH]1)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C10H16N4O4S/c1-19(16,17)14-4-5-18-8(7-14)6-13-10(15)9-11-2-3-12-9/h2-3,8H,4-7H2,1H3,(H,11,12)(H,13,15)
• InChIKey: CYFLFLGPADRLNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1H-imidazole-2-carboxamide
• 别名: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.864729
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.113938
• LogD (pH = 7.4): -2.1129818
• Log P: -2.1115186
• 摩尔折射率: 67.1011 cm^3
• 极化性: 26.513935 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.38
• LOG S: -1.43
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 3