N4-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]morpholine-2,4-dicarboxamide

• ChemBase编号: 608270
• 分子式: C15H19N7O3
• 平均质量: 345.35646
• 单一同位素质量: 345.1549375
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N2CC(C(=O)N)OCC2)c(cc1)C
• Canonical SMILES: NC(=O)C1OCCN(C1)C(=O)Nc1cc(ccc1C)c1nnn(n1)C
• InChI: InChI=1S/C15H19N7O3/c1-9-3-4-10(14-18-20-21(2)19-14)7-11(9)17-15(24)22-5-6-25-12(8-22)13(16)23/h3-4,7,12H,5-6,8H2,1-2H3,(H2,16,23)(H,17,24)
• InChIKey: NCHWMPVDZCQGAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]morpholine-2,4-dicarboxamide
• IUPAC传统名: N4-[2-methyl-5-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]morpholine-2,4-dicarboxamide
• 别名: N~4~-[2-methyl-5-(2-methyl-2H-tetrazol-5-yl)phenyl]morpholine-2,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.222518
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8331912
• LogD (pH = 7.4): 0.8331906
• Log P: 0.8331913
• 摩尔折射率: 113.7371 cm^3
• 极化性: 33.835556 Å^3
• 极化表面积: 128.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.28
• 极化表面积: 128.26 Å^2
• 可自由旋转的化学键: 3