N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 326665
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)Cc1c([nH]c2c1c(ccc2C)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C20H23N5OS/c1-11-5-6-12(2)19-18(11)16(13(3)22-19)9-17(26)21-8-7-15-10-25-20(23-15)27-14(4)24-25/h5-6,10,22H,7-9H2,1-4H3,(H,21,26)
• InChIKey: UNZUYEOCLKBSFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.389898
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3250132
• LogD (pH = 7.4): 3.328325
• Log P: 3.3283675
• 摩尔折射率: 129.1847 cm^3
• 极化性: 41.507378 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -5.16
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5