N,N-dimethyl-3-{methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 582436
• 分子式: C14H18N4O4S
• 平均质量: 338.38212
• 单一同位素质量: 338.10487608
• SMILES: S(=O)(=O)(N(Cc1nnc(o1)C)C)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: Cc1nnc(o1)CN(S(=O)(=O)c1cccc(c1)C(=O)N(C)C)C
• InChI: InChI=1S/C14H18N4O4S/c1-10-15-16-13(22-10)9-18(4)23(20,21)12-7-5-6-11(8-12)14(19)17(2)3/h5-8H,9H2,1-4H3
• InChIKey: QYELGQALVGJXNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N,N-dimethyl-3-{methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]sulfamoyl}benzamide
• 别名: N,N-dimethyl-3-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.77323496
• LogD (pH = 7.4): -0.77323484
• Log P: -0.77323484
• 摩尔折射率: 86.187 cm^3
• 极化性: 32.396072 Å^3
• 极化表面积: 96.61 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: 0
• Log P: -0.01
• LOG S: -2.97
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4