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

• ChemBase编号: 328375
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc(C(=O)NC)c(cc1)OC)CC(C)C
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)NC(c1ncnn1C)CC(C)C
• InChI: InChI=1S/C18H26N6O3/c1-11(2)8-14(16-20-10-21-24(16)4)23-18(26)22-12-6-7-15(27-5)13(9-12)17(25)19-3/h6-7,9-11,14H,8H2,1-5H3,(H,19,25)(H2,22,23,26)
• InChIKey: YQUQDYCPLQBWPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.42785
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3795451
• LogD (pH = 7.4): 1.3795853
• Log P: 1.3795862
• 摩尔折射率: 115.1173 cm^3
• 极化性: 38.238903 Å^3
• 极化表面积: 110.17 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: 5
• 质子供体: 3
• Log P: 0.71
• LOG S: -2.54
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 7