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

• ChemBase编号: 793608
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(noc1C1CCC1)CN(Cc1nc2c(nc1C)cccc2)C
• Canonical SMILES: CN(Cc1nc2ccccc2nc1C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H21N5O/c1-12-16(20-15-9-4-3-8-14(15)19-12)10-23(2)11-17-21-18(24-22-17)13-6-5-7-13/h3-4,8-9,13H,5-7,10-11H2,1-2H3
• InChIKey: MHIBNMZKLDXFNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.895764
• LogD (pH = 7.4): 2.932196
• Log P: 2.9326806
• 摩尔折射率: 91.2427 cm^3
• 极化性: 36.125088 Å^3
• 极化表面积: 67.94 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: 2.31
• LOG S: -2.52
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5