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

• ChemBase编号: 547488
• 分子式: C24H28FN5O4
• 平均质量: 469.5086232
• 单一同位素质量: 469.21253262
• SMILES: n12c(nnc1CCN(Cc1cc(c(c(c1)OC)O)OC)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)CNC(=O)Cc2cccc(c2)F)cc(c1O)OC
• InChI: InChI=1S/C24H28FN5O4/c1-33-19-11-17(12-20(34-2)24(19)32)15-29-7-6-21-27-28-22(30(21)9-8-29)14-26-23(31)13-16-4-3-5-18(25)10-16/h3-5,10-12,32H,6-9,13-15H2,1-2H3,(H,26,31)
• InChIKey: CRTDBXKGCMOKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-({7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-({7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• 别名: 2-(3-fluorophenyl)-N-{[7-(4-hydroxy-3,5-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.336214
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9643777
• LogD (pH = 7.4): 0.75774765
• Log P: 1.1043217
• 摩尔折射率: 126.4282 cm^3
• 极化性: 47.391243 Å^3
• 极化表面积: 101.74 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: 8
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.72
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 6