N-(2-{7-[(2,4-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: 535718
• 分子式: C23H25F2N5O2
• 平均质量: 441.4737064
• 单一同位素质量: 441.19763151
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1c(cc(cc1)F)F)CC2
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H25F2N5O2/c24-18-7-6-17(20(25)14-18)15-29-11-9-22-28-27-21(30(22)13-12-29)8-10-26-23(31)16-32-19-4-2-1-3-5-19/h1-7,14H,8-13,15-16H2,(H,26,31)
• InChIKey: LSMXXQVFRPOUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2,4-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-(2-{7-[(2,4-difluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• 别名: N-{2-[7-(2,4-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: 14.738348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27952194
• LogD (pH = 7.4): 1.447207
• Log P: 1.979626
• 摩尔折射率: 117.6769 cm^3
• 极化性: 43.931427 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: 1.28
• LOG S: -4.09
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8