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

• ChemBase编号: 825083
• 分子式: C25H26N6O2S
• 平均质量: 474.57794
• 单一同位素质量: 474.1837951
• SMILES: n12c(nnc1CCN(Cc1sc(nc1)c1ccccc1)CC2)CNC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc2n1CCN(CC2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C25H26N6O2S/c1-33-21-10-6-5-9-20(21)24(32)26-16-23-29-28-22-11-12-30(13-14-31(22)23)17-19-15-27-25(34-19)18-7-3-2-4-8-18/h2-10,15H,11-14,16-17H2,1H3,(H,26,32)
• InChIKey: XHUBLHUYFNXKEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• IUPAC传统名: 2-methoxy-N-({7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• 别名: 2-methoxy-N-({7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-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: 13.993461
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17058107
• LogD (pH = 7.4): 1.9026738
• Log P: 2.4528115
• 摩尔折射率: 143.8104 cm^3
• 极化性: 50.544193 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.37
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6