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

• ChemBase编号: 444805
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1ccccc1)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)C/C=C/c1ccccc1)COc1ccccc1
• InChI: InChI=1S/C24H27N5O2/c30-24(19-31-21-11-5-2-6-12-21)25-18-23-27-26-22-13-15-28(16-17-29(22)23)14-7-10-20-8-3-1-4-9-20/h1-12H,13-19H2,(H,25,30)/b10-7+
• InChIKey: VLQVRFBTXUWKRC-JXMROGBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.669368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.058786955
• LogD (pH = 7.4): 1.7031903
• Log P: 2.067125
• 摩尔折射率: 122.8633 cm^3
• 极化性: 46.222103 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.93
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8