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

• ChemBase编号: 449313
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(n(cnn1)CCOC)CN(C(=O)Nc1cc(C(=O)NCC)ccc1)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)Nc1cccc(c1)C(=O)NCC)C
• InChI: InChI=1S/C17H24N6O3/c1-4-18-16(24)13-6-5-7-14(10-13)20-17(25)22(2)11-15-21-19-12-23(15)8-9-26-3/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,18,24)(H,20,25)
• InChIKey: JCQDNSYTQVOKBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.032549
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3488083
• LogD (pH = 7.4): -0.34869686
• Log P: -0.34869447
• 摩尔折射率: 101.1656 cm^3
• 极化性: 36.4301 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.99
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 8