N-({7-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-fluorobenzamide

• ChemBase编号: 396451
• 分子式: C24H24FN5O4
• 平均质量: 465.4768632
• 单一同位素质量: 465.18123249
• SMILES: n12c(nnc1CCN(C(=O)CCc1cc3c(OCO3)cc1)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H24FN5O4/c25-18-3-1-2-17(13-18)24(32)26-14-22-28-27-21-8-9-29(10-11-30(21)22)23(31)7-5-16-4-6-19-20(12-16)34-15-33-19/h1-4,6,12-13H,5,7-11,14-15H2,(H,26,32)
• InChIKey: KJIMMNOILQFBQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.137266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3416893
• LogD (pH = 7.4): 1.3417445
• Log P: 1.3417454
• 摩尔折射率: 122.2179 cm^3
• 极化性: 45.71844 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: 0.34
• LOG S: -5.16
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6