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

• ChemBase编号: 485611
• 分子式: C20H24N6O2S
• 平均质量: 412.50856
• 单一同位素质量: 412.16814504
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1nccs1)CC2
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1nccs1
• InChI: InChI=1S/C20H24N6O2S/c27-19(15-28-16-4-2-1-3-5-16)21-8-6-17-23-24-18-7-10-25(11-12-26(17)18)14-20-22-9-13-29-20/h1-5,9,13H,6-8,10-12,14-15H2,(H,21,27)
• InChIKey: PQKZTFNCAXRLRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-{2-[7-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-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: 14.670745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.72984076
• LogD (pH = 7.4): 0.35859892
• Log P: 0.42618135
• 摩尔折射率: 111.7795 cm^3
• 极化性: 42.363426 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.93
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8