N-{[7-(2,4-dimethylbenzoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide

• ChemBase编号: 319863
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: n12c(nnc1CCN(C(=O)c1c(cc(cc1)C)C)CC2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)C(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C21H27N5O3/c1-14-3-4-17(15(2)11-14)21(28)25-7-5-18-23-24-19(26(18)9-8-25)12-22-20(27)16-6-10-29-13-16/h3-4,11,16H,5-10,12-13H2,1-2H3,(H,22,27)
• InChIKey: PQOBXWFWNAZREU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,4-dimethylbenzoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide
• IUPAC传统名: N-{[7-(2,4-dimethylbenzoyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide
• 别名: N-{[7-(2,4-dimethylbenzoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.895463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45603272
• LogD (pH = 7.4): 0.4560869
• Log P: 0.45608884
• 摩尔折射率: 110.9898 cm^3
• 极化性: 41.115917 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.71
• LOG S: -4.13
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4