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

• ChemBase编号: 406458
• 分子式: C25H28FN5O3
• 平均质量: 465.5199232
• 单一同位素质量: 465.217618
• SMILES: n12c(nnc1CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCc2n(CC1)c(nn2)CNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C25H28FN5O3/c1-17(11-18-5-6-21-22(12-18)34-16-33-21)15-30-8-7-23-28-29-24(31(23)10-9-30)14-27-25(32)19-3-2-4-20(26)13-19/h2-6,12-13,17H,7-11,14-16H2,1H3,(H,27,32)
• InChIKey: KRFSBHJGWHJIAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-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-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-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)-2-methylpropyl]-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: 14.168796
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32189262
• LogD (pH = 7.4): 1.4007424
• Log P: 2.6586185
• 摩尔折射率: 127.064 cm^3
• 极化性: 47.5834 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.63
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7