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

• ChemBase编号: 565534
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c(nc(o1)CC)C)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC(c1nnc2n1CCNCC2)C)C
• InChI: InChI=1S/C15H22N6O2/c1-4-12-17-9(2)13(23-12)15(22)18-10(3)14-20-19-11-5-6-16-7-8-21(11)14/h10,16H,4-8H2,1-3H3,(H,18,22)
• InChIKey: NXMROPWEOPGLAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.910382
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9565997
• LogD (pH = 7.4): -2.4715679
• Log P: -0.9274133
• 摩尔折射率: 86.0857 cm^3
• 极化性: 31.815565 Å^3
• 极化表面积: 97.87 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: 2
• Log P: -1.15
• LOG S: -1.85
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 4