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

• ChemBase编号: 400155
• 分子式: C24H27F2N5O3
• 平均质量: 471.4996864
• 单一同位素质量: 471.20819619
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)OCC)CC2)CNC(=O)c1c(F)cccc1F
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCc2n(CC1)c(nn2)CNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C24H27F2N5O3/c1-3-34-20-13-16(7-8-19(20)33-2)15-30-10-9-21-28-29-22(31(21)12-11-30)14-27-24(32)23-17(25)5-4-6-18(23)26/h4-8,13H,3,9-12,14-15H2,1-2H3,(H,27,32)
• InChIKey: OARSTXJIBRAKBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.569908
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23853122
• LogD (pH = 7.4): 1.5097809
• Log P: 2.1213496
• 摩尔折射率: 125.3609 cm^3
• 极化性: 46.272808 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.2
• LOG S: -5.1
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5