N,N-dimethyl-3-[(quinolin-4-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 392739
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: S(=O)(=O)(NCc1c2c(ncc1)cccc2)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NCc1ccnc2c1cccc2)C
• InChI: InChI=1S/C19H19N3O3S/c1-22(2)19(23)14-6-5-7-16(12-14)26(24,25)21-13-15-10-11-20-18-9-4-3-8-17(15)18/h3-12,21H,13H2,1-2H3
• InChIKey: QCVQITYYELRRNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[(quinolin-4-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N,N-dimethyl-3-[(quinolin-4-ylmethyl)sulfamoyl]benzamide
• 别名: N,N-dimethyl-3-{[(quinolin-4-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.867726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9515631
• LogD (pH = 7.4): 1.9813522
• Log P: 1.9830729
• 摩尔折射率: 100.5183 cm^3
• 极化性: 40.1554 Å^3
• 极化表面积: 79.37 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: 1.23
• LOG S: -2.94
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4