ethyl(methyl)[({1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}methyl)sulfamoyl]amine

• ChemBase编号: 453079
• 分子式: C14H26N4O3S
• 平均质量: 330.44624
• 单一同位素质量: 330.17256171
• SMILES: S(=O)(=O)(NCC1CCN(Cc2onc(c2)C)CC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)NCC1CCN(CC1)Cc1onc(c1)C)C
• InChI: InChI=1S/C14H26N4O3S/c1-4-17(3)22(19,20)15-10-13-5-7-18(8-6-13)11-14-9-12(2)16-21-14/h9,13,15H,4-8,10-11H2,1-3H3
• InChIKey: QLXCKJFGAJYJBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(methyl)[({1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}methyl)sulfamoyl]amine
• IUPAC传统名: ethyl(methyl)[({1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}methyl)sulfamoyl]amine
• 别名: N-ethyl-N-methyl-N'-({1-[(3-methylisoxazol-5-yl)methyl]piperidin-4-yl}methyl)sulfamide

理论计算性质

JChem

• Acid pKa: 11.350187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.282153
• LogD (pH = 7.4): -0.66433233
• Log P: -0.33567107
• 摩尔折射率: 87.073 cm^3
• 极化性: 34.165146 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -1.9
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5