5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(1H-imidazol-1-yl)butan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 400606
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(NC(=O)c1noc(c1)Cn1cnc2c1cccc2)Cn1cncc1
• InChI: InChI=1S/C19H20N6O2/c1-2-14(10-24-8-7-20-12-24)22-19(26)17-9-15(27-23-17)11-25-13-21-16-5-3-4-6-18(16)25/h3-9,12-14H,2,10-11H2,1H3,(H,22,26)
• InChIKey: PMIYTKDEFRPRJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(1H-imidazol-1-yl)butan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[1-(imidazol-1-yl)butan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[1-(1H-imidazol-1-ylmethyl)propyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.431086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9843636
• LogD (pH = 7.4): 1.725662
• Log P: 1.7983907
• 摩尔折射率: 100.2837 cm^3
• 极化性: 38.60298 Å^3
• 极化表面积: 90.77 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: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.28
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 7