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-(3-fluorophenyl)acetamide

• ChemBase编号: 700119
• 分子式: C25H30FN5O3
• 平均质量: 467.5358032
• 单一同位素质量: 467.23326807
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)OCC)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C25H30FN5O3/c1-3-34-22-14-19(7-8-21(22)33-2)17-30-10-9-23-28-29-24(31(23)12-11-30)16-27-25(32)15-18-5-4-6-20(26)13-18/h4-8,13-14H,3,9-12,15-17H2,1-2H3,(H,27,32)
• InChIKey: QGJKFQDAZPAYBU-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-(3-fluorophenyl)acetamide
• 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-(3-fluorophenyl)acetamide
• 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-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.544329
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4010718
• LogD (pH = 7.4): 1.347262
• Log P: 1.958813
• 摩尔折射率: 129.1959 cm^3
• 极化性: 48.586933 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.47
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6