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

• ChemBase编号: 338513
• 分子式: C24H26F3N5O2
• 平均质量: 473.4907496
• 单一同位素质量: 473.20385976
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1c(C(F)(F)F)cccc1)CC2
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H26F3N5O2/c25-24(26,27)20-9-5-4-6-18(20)16-31-13-11-22-30-29-21(32(22)15-14-31)10-12-28-23(33)17-34-19-7-2-1-3-8-19/h1-9H,10-17H2,(H,28,33)
• InChIKey: KZCZURVHKYAWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-[2-(7-{[2-(trifluoromethyl)phenyl]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-phenoxy-N-[2-(7-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]acetamide
• 别名: 2-phenoxy-N-(2-{7-[2-(trifluoromethyl)benzyl]-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: 14.812587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28114063
• LogD (pH = 7.4): 2.0154102
• Log P: 2.5720706
• 摩尔折射率: 123.2178 cm^3
• 极化性: 45.59322 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.57
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8