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

• ChemBase编号: 444007
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(OC(C)C)cc1)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)OC(C)C)C)COc1ccccc1
• InChI: InChI=1S/C26H33N5O3/c1-19(2)34-23-11-9-21(10-12-23)17-30-14-13-24-28-29-26(31(24)16-15-30)20(3)27-25(32)18-33-22-7-5-4-6-8-22/h4-12,19-20H,13-18H2,1-3H3,(H,27,32)
• InChIKey: SQOMMJNHFDMPQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-[1-(7-{[4-(propan-2-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]acetamide
• IUPAC传统名: N-(1-{7-[(4-isopropoxyphenyl)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-isopropoxybenzyl)-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: 12.399669
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.21081726
• LogD (pH = 7.4): 1.97055
• Log P: 2.6416852
• 摩尔折射率: 132.6692 cm^3
• 极化性: 50.74633 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.46
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8