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

• ChemBase编号: 327398
• 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(Cc1c(ccc(c1)OC)O)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2n(CC1)c(nn2)CCNC(=O)Cc1ccc(cc1)F)O
• InChI: InChI=1S/C24H28FN5O3/c1-33-20-6-7-21(31)18(15-20)16-29-11-9-23-28-27-22(30(23)13-12-29)8-10-26-24(32)14-17-2-4-19(25)5-3-17/h2-7,15,31H,8-14,16H2,1H3,(H,26,32)
• InChIKey: JOGPWPMRRPNHPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-(2-{7-[(2-hydroxy-5-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-[(2-hydroxy-5-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-(2-hydroxy-5-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: 9.303337
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1097208
• LogD (pH = 7.4): 0.63654494
• Log P: 1.3134574
• 摩尔折射率: 124.6644 cm^3
• 极化性: 46.680916 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: 0.38
• LOG S: -4.21
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7