N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 587252
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C19H22N4OS/c1-11-4-5-12(2)18-17(11)15(13(3)21-18)8-16(24)20-9-14-10-23-6-7-25-19(23)22-14/h4-5,10,21H,6-9H2,1-3H3,(H,20,24)
• InChIKey: OKQCSVNXLBGCLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.272269
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1032417
• LogD (pH = 7.4): 3.1447442
• Log P: 3.1453016
• 摩尔折射率: 102.8114 cm^3
• 极化性: 39.899784 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.27
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4