2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(thiophen-3-yl)propan-2-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 589584
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1coc(n1)Cn1cnc2c1cccc2)Cc1cscc1
• InChI: InChI=1S/C19H18N4O2S/c1-13(8-14-6-7-26-11-14)21-19(24)16-10-25-18(22-16)9-23-12-20-15-4-2-3-5-17(15)23/h2-7,10-13H,8-9H2,1H3,(H,21,24)
• InChIKey: DQOPACMZRIVSOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(thiophen-3-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-ylmethyl)-N-[1-(thiophen-3-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• 别名: 2-(1H-benzimidazol-1-ylmethyl)-N-[1-methyl-2-(3-thienyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.510988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6154113
• LogD (pH = 7.4): 2.8875458
• Log P: 2.893029
• 摩尔折射率: 99.0095 cm^3
• 极化性: 38.591267 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.35
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6