methyl 4-(5-{[methyl(quinoxalin-6-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 654579
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: n1c(noc1CN(Cc1cc2nccnc2cc1)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C21H19N5O3/c1-26(12-14-3-8-17-18(11-14)23-10-9-22-17)13-19-24-20(25-29-19)15-4-6-16(7-5-15)21(27)28-2/h3-11H,12-13H2,1-2H3
• InChIKey: XWSLWKWSHOTDOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[methyl(quinoxalin-6-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[methyl(quinoxalin-6-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[methyl(6-quinoxalinylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9304456
• LogD (pH = 7.4): 3.2190886
• Log P: 3.3362148
• 摩尔折射率: 117.9852 cm^3
• 极化性: 42.50171 Å^3
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.8
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 6