N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 656432
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: c1(cc(no1)CNC(=O)c1cc2ncn(c2cc1)CCO)c1occc1
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C18H16N4O4/c23-6-5-22-11-20-14-8-12(3-4-15(14)22)18(24)19-10-13-9-17(26-21-13)16-2-1-7-25-16/h1-4,7-9,11,23H,5-6,10H2,(H,19,24)
• InChIKey: DPGCCJVVBCOUGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.309029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5990013
• LogD (pH = 7.4): 0.6644372
• Log P: 0.66535795
• 摩尔折射率: 93.0696 cm^3
• 极化性: 36.95605 Å^3
• 极化表面积: 106.32 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: 6
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.48
• 极化表面积: 106.32 Å^2
• 可自由旋转的化学键: 6