N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 775553
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(noc(c1)CCC)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)CC
• Canonical SMILES: CCCc1onc(c1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)CC
• InChI: InChI=1S/C18H21FN4O2/c1-3-5-13-11-16(22-25-13)18(24)23(4-2)9-8-17-20-14-7-6-12(19)10-15(14)21-17/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,20,21)
• InChIKey: VVLOPRDMXCDJSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.882197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7786586
• LogD (pH = 7.4): 3.0047889
• Log P: 3.0087068
• 摩尔折射率: 92.789 cm^3
• 极化性: 35.550983 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.54
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7