4-fluoro-N-(2-{7-[(3-phenoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

• ChemBase编号: 490667
• 分子式: C28H28FN5O2
• 平均质量: 485.5526232
• 单一同位素质量: 485.22270338
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(Cc1cc(Oc3ccccc3)ccc1)CC2
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C28H28FN5O2/c29-23-11-9-22(10-12-23)28(35)30-15-13-26-31-32-27-14-16-33(17-18-34(26)27)20-21-5-4-8-25(19-21)36-24-6-2-1-3-7-24/h1-12,19H,13-18,20H2,(H,30,35)
• InChIKey: QTQQCFWNZVXDEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(2-{7-[(3-phenoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• IUPAC传统名: 4-fluoro-N-(2-{7-[(3-phenoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• 别名: 4-fluoro-N-{2-[7-(3-phenoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.761333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2449741
• LogD (pH = 7.4): 3.0046225
• Log P: 3.674482
• 摩尔折射率: 138.4097 cm^3
• 极化性: 51.79066 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 3.47
• LOG S: -6.54
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8