N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 631338
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC(c1nc2n(c1)ncs2)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C17H17N5O2S/c1-10(13-8-22-17(20-13)25-9-18-22)19-16(23)15-7-11-6-12(24-3)4-5-14(11)21(15)2/h4-10H,1-3H3,(H,19,23)
• InChIKey: SKZNMEIHGSADME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.83604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3160145
• LogD (pH = 7.4): 2.3164847
• Log P: 2.3164907
• 摩尔折射率: 116.4924 cm^3
• 极化性: 36.70817 Å^3
• 极化表面积: 73.45 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: 1.32
• LOG S: -4.03
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4