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

• ChemBase编号: 495318
• 分子式: C23H25F2N5O2
• 平均质量: 441.4737064
• 单一同位素质量: 441.19763151
• SMILES: n12c(nnc1CCN(Cc1c(c(F)ccc1)F)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1cccc(c1F)F)C)COc1ccccc1
• InChI: InChI=1S/C23H25F2N5O2/c1-16(26-21(31)15-32-18-7-3-2-4-8-18)23-28-27-20-10-11-29(12-13-30(20)23)14-17-6-5-9-19(24)22(17)25/h2-9,16H,10-15H2,1H3,(H,26,31)
• InChIKey: ZDTBWLNZRHIYHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.95694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09885696
• LogD (pH = 7.4): 1.8132666
• Log P: 2.3113775
• 摩尔折射率: 117.4714 cm^3
• 极化性: 43.92822 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -4.01
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7