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

• ChemBase编号: 372121
• 分子式: C24H24FN5O2
• 平均质量: 433.4780632
• 单一同位素质量: 433.19140325
• SMILES: n12c(nnc1CCN(Cc1oc3c(c1)cccc3)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C24H24FN5O2/c25-19-6-3-4-17(12-19)13-24(31)26-15-23-28-27-22-8-9-29(10-11-30(22)23)16-20-14-18-5-1-2-7-21(18)32-20/h1-7,12,14H,8-11,13,15-16H2,(H,26,31)
• InChIKey: YFKPIWAGYHROKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(1-benzofuran-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-(3-fluorophenyl)acetamide
• IUPAC传统名: N-{[7-(1-benzofuran-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-(3-fluorophenyl)acetamide
• 别名: N-{[7-(1-benzofuran-2-ylmethyl)-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: 12.541727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61644197
• LogD (pH = 7.4): 1.1575575
• Log P: 1.9964721
• 摩尔折射率: 120.2395 cm^3
• 极化性: 46.055214 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.64
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6