2-phenoxy-N-(1-{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}ethyl)acetamide

• ChemBase编号: 515680
• 分子式: C26H28N6O2S
• 平均质量: 488.60452
• 单一同位素质量: 488.19944517
• SMILES: n12c(nnc1CCN(Cc1sc(nc1)c1ccccc1)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1cnc(s1)c1ccccc1)C)COc1ccccc1
• InChI: InChI=1S/C26H28N6O2S/c1-19(28-24(33)18-34-21-10-6-3-7-11-21)25-30-29-23-12-13-31(14-15-32(23)25)17-22-16-27-26(35-22)20-8-4-2-5-9-20/h2-11,16,19H,12-15,17-18H2,1H3,(H,28,33)
• InChIKey: HNNTYYURUDPSOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-(1-{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}ethyl)acetamide
• IUPAC传统名: 2-phenoxy-N-(1-{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}ethyl)acetamide
• 别名: 2-phenoxy-N-(1-{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}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.227779
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.59914166
• LogD (pH = 7.4): 2.321571
• Log P: 2.8419762
• 摩尔折射率: 147.1327 cm^3
• 极化性: 52.599365 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: 2.13
• LOG S: -4.99
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8