4-{[(dimethylsulfamoyl)amino]methyl}-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol

• ChemBase编号: 388471
• 分子式: C14H26N4O4S
• 平均质量: 346.44564
• 单一同位素质量: 346.16747633
• SMILES: S(=O)(=O)(NCC1(CCN(Cc2nc(oc2)C)CCC1)O)N(C)C
• Canonical SMILES: Cc1occ(n1)CN1CCCC(CC1)(O)CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H26N4O4S/c1-12-16-13(10-22-12)9-18-7-4-5-14(19,6-8-18)11-15-23(20,21)17(2)3/h10,15,19H,4-9,11H2,1-3H3
• InChIKey: KZDRUMUOBDPMEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(dimethylsulfamoyl)amino]methyl}-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol
• IUPAC传统名: 4-{[(dimethylsulfamoyl)amino]methyl}-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol
• 别名: N'-({4-hydroxy-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-azepanyl}methyl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.19909
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.035471
• LogD (pH = 7.4): -1.7794898
• Log P: -1.6715391
• 摩尔折射率: 87.0498 cm^3
• 极化性: 34.8248 Å^3
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.94
• LOG S: -0.37
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 4