2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

• ChemBase编号: 496502
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c12n(c(cn1)CC(=O)NCCc1ccc(S(=O)(=O)N)cc1)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H20N4O3S/c1-13-3-2-10-22-15(12-21-18(13)22)11-17(23)20-9-8-14-4-6-16(7-5-14)26(19,24)25/h2-7,10,12H,8-9,11H2,1H3,(H,20,23)(H2,19,24,25)
• InChIKey: DEROHYHNJUFBAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.223895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.072303236
• LogD (pH = 7.4): 0.81473666
• Log P: 0.86661875
• 摩尔折射率: 100.4071 cm^3
• 极化性: 38.508423 Å^3
• 极化表面积: 106.56 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: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.27
• 极化表面积: 106.56 Å^2
• 可自由旋转的化学键: 6