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

• ChemBase编号: 348736
• 分子式: C21H24N6O3
• 平均质量: 408.45366
• 单一同位素质量: 408.19098866
• SMILES: c1(noc(c1)CCC)C(=O)N1CCc2n(c(nn2)CNC(=O)c2ccccc2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C21H24N6O3/c1-2-6-16-13-17(25-30-16)21(29)26-10-9-18-23-24-19(27(18)12-11-26)14-22-20(28)15-7-4-3-5-8-15/h3-5,7-8,13H,2,6,9-12,14H2,1H3,(H,22,28)
• InChIKey: KJKLLVMJMLBERW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.807564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.068068
• LogD (pH = 7.4): 1.0681233
• Log P: 1.068124
• 摩尔折射率: 112.9269 cm^3
• 极化性: 41.102676 Å^3
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.13
• LOG S: -5.41
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 4