2-(4-fluorophenyl)-N-(2-{7-[(2-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: 542972
• 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(c(OC)ccc1)O)CC2
• Canonical SMILES: COc1cccc(c1O)CN1CCn2c(CC1)nnc2CCNC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H28FN5O3/c1-33-20-4-2-3-18(24(20)32)16-29-12-10-22-28-27-21(30(22)14-13-29)9-11-26-23(31)15-17-5-7-19(25)8-6-17/h2-8,32H,9-16H2,1H3,(H,26,31)
• InChIKey: CWPHIHCQPHKUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-(2-{7-[(2-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-[(2-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-(2-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: 9.34503
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1369474
• LogD (pH = 7.4): 0.6080664
• Log P: 1.3331136
• 摩尔折射率: 124.6644 cm^3
• 极化性: 46.683277 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: 0.13
• LOG S: -4.13
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7