N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3-hydroxyquinoxalin-2-yl)-N-methylpropanamide

• ChemBase编号: 651439
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)CCc1nc2c(nc1O)cccc2)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H17N5O2S/c1-24(11-12-6-7-15-17(10-12)23-27-22-15)18(25)9-8-16-19(26)21-14-5-3-2-4-13(14)20-16/h2-7,10H,8-9,11H2,1H3,(H,21,26)
• InChIKey: LHPUUGHMFVJEPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3-hydroxyquinoxalin-2-yl)-N-methylpropanamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3-hydroxyquinoxalin-2-yl)-N-methylpropanamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3-hydroxyquinoxalin-2-yl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0547004
• LogD (pH = 7.4): 3.0546167
• Log P: 3.0547152
• 摩尔折射率: 101.9402 cm^3
• 极化性: 41.12907 Å^3
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -5.37
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 5