5-cyclobutyl-N-[(6-methylquinolin-5-yl)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 421480
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: o1c(nnc1NCc1c2c(nccc2)ccc1C)C1CCC1
• Canonical SMILES: Cc1ccc2c(c1CNc1nnc(o1)C1CCC1)cccn2
• InChI: InChI=1S/C17H18N4O/c1-11-7-8-15-13(6-3-9-18-15)14(11)10-19-17-21-20-16(22-17)12-4-2-5-12/h3,6-9,12H,2,4-5,10H2,1H3,(H,19,21)
• InChIKey: TWMGBMDCXJQGPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-N-[(6-methylquinolin-5-yl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclobutyl-N-[(6-methylquinolin-5-yl)methyl]-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclobutyl-N-[(6-methylquinolin-5-yl)methyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 10.651761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8270192
• LogD (pH = 7.4): 2.8541007
• Log P: 2.8546925
• 摩尔折射率: 86.6667 cm^3
• 极化性: 32.94205 Å^3
• 极化表面积: 63.84 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.01
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4