8-fluoro-N,N-bis(1,3-oxazol-4-ylmethyl)quinoline-2-carboxamide

• ChemBase编号: 692571
• 分子式: C18H13FN4O3
• 平均质量: 352.3192232
• 单一同位素质量: 352.09716852
• SMILES: n1c(C(=O)N(Cc2ncoc2)Cc2ncoc2)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C18H13FN4O3/c19-15-3-1-2-12-4-5-16(22-17(12)15)18(24)23(6-13-8-25-10-20-13)7-14-9-26-11-21-14/h1-5,8-11H,6-7H2
• InChIKey: ZPJZWYDWYPHTSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N,N-bis(1,3-oxazol-4-ylmethyl)quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N,N-bis(1,3-oxazol-4-ylmethyl)quinoline-2-carboxamide
• 别名: 8-fluoro-N,N-bis(1,3-oxazol-4-ylmethyl)quinoline-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4531159
• LogD (pH = 7.4): 1.453118
• Log P: 1.453118
• 摩尔折射率: 88.2951 cm^3
• 极化性: 34.330776 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.19
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5