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

• ChemBase编号: 683053
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: n1nc([nH]c1CCNC(=O)Nc1c(c(C(=O)NCCOC)ccc1)C)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1C)NC(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C17H24N6O3/c1-11-13(16(24)18-9-10-26-3)5-4-6-14(11)21-17(25)19-8-7-15-20-12(2)22-23-15/h4-6H,7-10H2,1-3H3,(H,18,24)(H2,19,21,25)(H,20,22,23)
• InChIKey: HCZGTFFKWDEMGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.655442
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.2803164
• LogD (pH = 7.4): -0.27958
• Log P: -0.2793557
• 摩尔折射率: 100.8049 cm^3
• 极化性: 36.361885 Å^3
• 极化表面积: 121.03 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: 4
• Log P: 0.18
• LOG S: -3.29
• 极化表面积: 121.03 Å^2
• 可自由旋转的化学键: 8