5-(1H-1,3-benzodiazol-1-ylmethyl)-N-cyclopentyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 441747
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1noc(c1)Cn1cnc2c1cccc2)NC1CCCC1
• InChI: InChI=1S/C17H18N4O2/c22-17(19-12-5-1-2-6-12)15-9-13(23-20-15)10-21-11-18-14-7-3-4-8-16(14)21/h3-4,7-9,11-12H,1-2,5-6,10H2,(H,19,22)
• InChIKey: FXLKWBZIFHDKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-cyclopentyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-cyclopentyl-1,2-oxazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-cyclopentyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.45052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0245059
• LogD (pH = 7.4): 2.3014355
• Log P: 2.3070683
• 摩尔折射率: 85.8136 cm^3
• 极化性: 33.30216 Å^3
• 极化表面积: 72.95 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.64
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4