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

• ChemBase编号: 517292
• 分子式: C24H28FN5O3
• 平均质量: 453.5092232
• 单一同位素质量: 453.217618
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(Cc1c(cc(cc1)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)ccc1CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C24H28FN5O3/c1-32-20-8-5-18(21(15-20)33-2)16-29-12-10-23-28-27-22(30(23)14-13-29)9-11-26-24(31)17-3-6-19(25)7-4-17/h3-8,15H,9-14,16H2,1-2H3,(H,26,31)
• InChIKey: IOZNNQMNWQFYKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.761333
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.11095631
• LogD (pH = 7.4): 1.5172647
• Log P: 1.8588524
• 摩尔折射率: 125.0953 cm^3
• 极化性: 46.54124 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: 1.38
• LOG S: -4.61
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6