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

• ChemBase编号: 777929
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: n1c(onc1C)CN(Cc1cc(C(=O)Nc2cc3nccnc3cc2)ccc1)C
• Canonical SMILES: CN(Cc1onc(n1)C)Cc1cccc(c1)C(=O)Nc1ccc2c(c1)nccn2
• InChI: InChI=1S/C21H20N6O2/c1-14-24-20(29-26-14)13-27(2)12-15-4-3-5-16(10-15)21(28)25-17-6-7-18-19(11-17)23-9-8-22-18/h3-11H,12-13H2,1-2H3,(H,25,28)
• InChIKey: WPONFRMPZYTGRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.218617
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9717824
• LogD (pH = 7.4): 2.4844675
• Log P: 2.497148
• 摩尔折射率: 110.7067 cm^3
• 极化性: 42.169624 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.61
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6