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

• ChemBase编号: 339527
• 分子式: C24H28FN5O3
• 平均质量: 453.5092232
• 单一同位素质量: 453.217618
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1cc(c(cc1)O)OC)CC2
• Canonical SMILES: COc1cc(ccc1O)CN1CCc2n(CC1)c(nn2)CCNC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H28FN5O3/c1-33-21-14-18(4-7-20(21)31)16-29-11-9-23-28-27-22(30(23)13-12-29)8-10-26-24(32)15-17-2-5-19(25)6-3-17/h2-7,14,31H,8-13,15-16H2,1H3,(H,26,32)
• InChIKey: LKILHDUQHWXEGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.933448
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6716235
• LogD (pH = 7.4): 1.0763258
• Log P: 1.6931237
• 摩尔折射率: 124.6644 cm^3
• 极化性: 46.68305 Å^3
• 极化表面积: 92.51 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: 2
• Log P: 0.18
• LOG S: -4.41
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7