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

• ChemBase编号: 588258
• 分子式: C23H24FN5O3
• 平均质量: 437.4667632
• 单一同位素质量: 437.18631787
• SMILES: n12c(nnc1CCN(Cc1cc3c(OCCO3)cc1)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H24FN5O3/c24-18-3-1-2-17(13-18)23(30)25-14-22-27-26-21-6-7-28(8-9-29(21)22)15-16-4-5-19-20(12-16)32-11-10-31-19/h1-5,12-13H,6-11,14-15H2,(H,25,30)
• InChIKey: LEIMUPZPNMFGHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-fluorobenzamide
• 别名: N-{[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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: 14.168791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.90897363
• LogD (pH = 7.4): 0.8392549
• Log P: 1.4503148
• 摩尔折射率: 118.4269 cm^3
• 极化性: 43.991295 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.55
• LOG S: -4.59
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5