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

• ChemBase编号: 371372
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(CC(C)C)cc1)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C)C
• InChI: InChI=1S/C27H35N5O2/c1-20(2)17-22-9-11-23(12-10-22)18-31-14-13-25-29-30-27(32(25)16-15-31)21(3)28-26(33)19-34-24-7-5-4-6-8-24/h4-12,20-21H,13-19H2,1-3H3,(H,28,33)
• InChIKey: AQVVUFJIQHWQHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.471764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2469621
• LogD (pH = 7.4): 3.011455
• Log P: 3.7155514
• 摩尔折射率: 135.8304 cm^3
• 极化性: 51.83471 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.9
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8