N,N-dimethyl-3-{[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 538154
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: S(=O)(=O)(NCc1nc2c(n1C)cccc2)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NCc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C18H20N4O3S/c1-21(2)18(23)13-7-6-8-14(11-13)26(24,25)19-12-17-20-15-9-4-5-10-16(15)22(17)3/h4-11,19H,12H2,1-3H3
• InChIKey: RNHLSPPYZARGPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.587517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3176832
• LogD (pH = 7.4): 1.4044081
• Log P: 1.4085189
• 摩尔折射率: 99.7312 cm^3
• 极化性: 39.625347 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.2
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4