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

• ChemBase编号: 343893
• 分子式: C25H28FN5O2
• 平均质量: 449.5205232
• 单一同位素质量: 449.22270338
• SMILES: n12c(nnc1CCN(Cc1c(OCC=C)cccc1)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C25H28FN5O2/c1-2-14-33-22-9-4-3-7-20(22)18-30-11-10-23-28-29-24(31(23)13-12-30)17-27-25(32)16-19-6-5-8-21(26)15-19/h2-9,15H,1,10-14,16-18H2,(H,27,32)
• InChIKey: NFSOLSWHCNWJDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.482401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26827824
• LogD (pH = 7.4): 1.9853829
• Log P: 2.490926
• 摩尔折射率: 127.1468 cm^3
• 极化性: 47.644936 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: 2.0
• LOG S: -4.1
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9