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

• ChemBase编号: 454159
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(n(cnn1)CCC)CNC(=O)Nc1cc(C(=O)NC)c(cc1)OC
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1ccc(c(c1)C(=O)NC)OC
• InChI: InChI=1S/C16H22N6O3/c1-4-7-22-10-19-21-14(22)9-18-16(24)20-11-5-6-13(25-3)12(8-11)15(23)17-2/h5-6,8,10H,4,7,9H2,1-3H3,(H,17,23)(H2,18,20,24)
• InChIKey: KFAQLJXTGHGCHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.439551
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.1606624
• LogD (pH = 7.4): -0.16054574
• Log P: -0.16054389
• 摩尔折射率: 96.2126 cm^3
• 极化性: 34.5859 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: 0.02
• LOG S: -3.05
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 7