3-({ethyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 618333
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(ncn(n1)C)NC(=O)c1cc(CN(Cc2nc(no2)C)CC)ccc1
• Canonical SMILES: CCN(Cc1onc(n1)C)Cc1cccc(c1)C(=O)Nc1ncn(n1)C
• InChI: InChI=1S/C17H21N7O2/c1-4-24(10-15-19-12(2)22-26-15)9-13-6-5-7-14(8-13)16(25)20-17-18-11-23(3)21-17/h5-8,11H,4,9-10H2,1-3H3,(H,20,21,25)
• InChIKey: ACJKDTMCZWEKTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.905621
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0796281
• LogD (pH = 7.4): 1.7709792
• Log P: 1.7933718
• 摩尔折射率: 112.0864 cm^3
• 极化性: 36.03201 Å^3
• 极化表面积: 101.97 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: 7
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.52
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 7