N-({7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-(3-fluorophenyl)acetamide

• ChemBase编号: 386132
• 分子式: C25H30FN5O3
• 平均质量: 467.5358032
• 单一同位素质量: 467.23326807
• SMILES: n12c(nnc1CCN(Cc1c(c(c(cc1)OC)C)OC)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C25H30FN5O3/c1-17-21(33-2)8-7-19(25(17)34-3)16-30-10-9-22-28-29-23(31(22)12-11-30)15-27-24(32)14-18-5-4-6-20(26)13-18/h4-8,13H,9-12,14-16H2,1-3H3,(H,27,32)
• InChIKey: YBGSGJCKGRXJCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.04136346
• LogD (pH = 7.4): 1.711214
• Log P: 2.1154265
• 摩尔折射率: 129.4885 cm^3
• 极化性: 48.512524 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
• Acid pKa: 12.4529295

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.46
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6