5-{[benzyl(methyl)amino]methyl}-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 484269
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c12nc(cn1CCS2)CNC(=O)c1noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)NCc1nc2n(c1)CCS2
• InChI: InChI=1S/C19H21N5O2S/c1-23(11-14-5-3-2-4-6-14)13-16-9-17(22-26-16)18(25)20-10-15-12-24-7-8-27-19(24)21-15/h2-6,9,12H,7-8,10-11,13H2,1H3,(H,20,25)
• InChIKey: WGMWHIIPNFXCJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.049996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5698162
• LogD (pH = 7.4): 2.0130496
• Log P: 2.1762366
• 摩尔折射率: 106.5442 cm^3
• 极化性: 39.997757 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.98
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7