methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](quinoxalin-5-ylmethyl)amine

• ChemBase编号: 608513
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: n1c(noc1CN(Cc1c2nccnc2ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1cccc2c1nccn2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N5O/c1-24(12-15-8-5-9-16-18(15)21-11-10-20-16)13-17-22-19(23-25-17)14-6-3-2-4-7-14/h2-11H,12-13H2,1H3
• InChIKey: AJAPBXUUAMNOII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6610442
• LogD (pH = 7.4): 3.099877
• Log P: 3.2807455
• 摩尔折射率: 105.9599 cm^3
• 极化性: 38.11097 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: 3.43
• LOG S: -3.54
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5