N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-fluoro-N-methylquinazolin-4-amine

• ChemBase编号: 544501
• 分子式: C16H16FN5O
• 平均质量: 313.3295432
• 单一同位素质量: 313.13388838
• SMILES: n1c(noc1C1CCC1)CN(c1c2c(F)cccc2ncn1)C
• Canonical SMILES: CN(c1ncnc2c1c(F)ccc2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H16FN5O/c1-22(8-13-20-16(23-21-13)10-4-2-5-10)15-14-11(17)6-3-7-12(14)18-9-19-15/h3,6-7,9-10H,2,4-5,8H2,1H3
• InChIKey: BVWUYHRKZTYIIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-fluoro-N-methylquinazolin-4-amine
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-fluoro-N-methylquinazolin-4-amine
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-fluoro-N-methylquinazolin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6474266
• LogD (pH = 7.4): 3.682834
• Log P: 3.6833053
• 摩尔折射率: 84.9393 cm^3
• 极化性: 31.809496 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 2.04
• LOG S: -4.45
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4