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

• ChemBase编号: 444877
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1C)C)C)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1cc(C)c(cc1C)C)C)COc1ccccc1
• InChI: InChI=1S/C26H33N5O2/c1-18-14-20(3)22(15-19(18)2)16-30-11-10-24-28-29-26(31(24)13-12-30)21(4)27-25(32)17-33-23-8-6-5-7-9-23/h5-9,14-15,21H,10-13,16-17H2,1-4H3,(H,27,32)
• InChIKey: GWWZMTOVRYNYHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.434861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1474423
• LogD (pH = 7.4): 2.905462
• Log P: 3.5662377
• 摩尔折射率: 132.1622 cm^3
• 极化性: 49.837856 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.85
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7