3-{[3-(dimethyl-1,2-oxazol-4-yl)propyl]sulfamoyl}-N,N-dimethylbenzamide

• ChemBase编号: 461602
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)ccc1)NCCCc1c(onc1C)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCCc1c(C)noc1C)N(C)C
• InChI: InChI=1S/C17H23N3O4S/c1-12-16(13(2)24-19-12)9-6-10-18-25(22,23)15-8-5-7-14(11-15)17(21)20(3)4/h5,7-8,11,18H,6,9-10H2,1-4H3
• InChIKey: JOBSRRYVLPYTAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(dimethyl-1,2-oxazol-4-yl)propyl]sulfamoyl}-N,N-dimethylbenzamide
• IUPAC传统名: 3-{[3-(dimethyl-1,2-oxazol-4-yl)propyl]sulfamoyl}-N,N-dimethylbenzamide
• 别名: 3-({[3-(3,5-dimethylisoxazol-4-yl)propyl]amino}sulfonyl)-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 9.882275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2540547
• LogD (pH = 7.4): 1.2528591
• Log P: 1.254125
• 摩尔折射率: 97.1362 cm^3
• 极化性: 36.806004 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.71
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6