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)-3-fluorobenzamide

• ChemBase编号: 443943
• 分子式: C24H28FN5O3
• 平均质量: 453.5092232
• 单一同位素质量: 453.217618
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)OCC)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCc2n(CC1)c(nn2)CNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H28FN5O3/c1-3-33-21-13-17(7-8-20(21)32-2)16-29-10-9-22-27-28-23(30(22)12-11-29)15-26-24(31)18-5-4-6-19(25)14-18/h4-8,13-14H,3,9-12,15-16H2,1-2H3,(H,26,31)
• InChIKey: HGXTZCXMHCKRGI-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)-3-fluorobenzamide
• 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)-3-fluorobenzamide
• 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}-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.168791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.38123676
• LogD (pH = 7.4): 1.3671012
• Log P: 1.9786476
• 摩尔折射率: 125.1445 cm^3
• 极化性: 46.542084 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: 1.81
• LOG S: -4.78
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5