2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 523459
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)Cc1n2c(=NCC2)sc1)C
• Canonical SMILES: O=C(Cc1csc2=NCCn12)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H22N4OS/c1-11-6-14(18-16(7-11)12(2)13(3)22-18)9-21-17(24)8-15-10-25-19-20-4-5-23(15)19/h6-7,10,22H,4-5,8-9H2,1-3H3,(H,21,24)
• InChIKey: WMGSRZUYWROMBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.646874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7840743
• LogD (pH = 7.4): 2.3987503
• Log P: 2.4165983
• 摩尔折射率: 104.7156 cm^3
• 极化性: 40.01555 Å^3
• 极化表面积: 60.49 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: 2.18
• LOG S: -3.65
• 极化表面积: 60.49 Å^2
• 可自由旋转的化学键: 4