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

• ChemBase编号: 758973
• 分子式: C25H23FN6O3
• 平均质量: 474.4869232
• 单一同位素质量: 474.18156685
• SMILES: c1(C(=O)N2CCc3n(c(nn3)CNC(=O)c3cc(F)ccc3)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C25H23FN6O3/c1-16-22(23(30-35-16)17-6-3-2-4-7-17)25(34)31-11-10-20-28-29-21(32(20)13-12-31)15-27-24(33)18-8-5-9-19(26)14-18/h2-9,14H,10-13,15H2,1H3,(H,27,33)
• InChIKey: UGHJAAYTYOLREI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.137266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8909032
• LogD (pH = 7.4): 1.8909595
• Log P: 1.8909602
• 摩尔折射率: 129.1545 cm^3
• 极化性: 47.999447 Å^3
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.24
• LOG S: -6.46
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 5