N-[1-(dimethylsulfamoyl)azepan-3-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 371806
• 分子式: C13H23N5O4S2
• 平均质量: 377.48282
• 单一同位素质量: 377.11914624
• SMILES: S(=O)(=O)(N1CC(NC(=O)CSc2oc(nn2)C)CCCC1)N(C)C
• Canonical SMILES: O=C(NC1CCCCN(C1)S(=O)(=O)N(C)C)CSc1nnc(o1)C
• InChI: InChI=1S/C13H23N5O4S2/c1-10-15-16-13(22-10)23-9-12(19)14-11-6-4-5-7-18(8-11)24(20,21)17(2)3/h11H,4-9H2,1-3H3,(H,14,19)
• InChIKey: ISRIUIKKSOTGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethylsulfamoyl)azepan-3-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(dimethylsulfamoyl)azepan-3-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• 别名: N-{1-[(dimethylamino)sulfonyl]azepan-3-yl}-2-[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.4688835
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3843925
• LogD (pH = 7.4): -1.3843912
• Log P: -1.3843911
• 摩尔折射率: 92.8792 cm^3
• 极化性: 36.187595 Å^3
• 极化表面积: 108.64 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: 1
• Log P: -1.88
• LOG S: -1.66
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 4