2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase编号: 339515
• 分子式: C26H26N6O2
• 平均质量: 454.52364
• 单一同位素质量: 454.2117241
• SMILES: n1c(n[nH]c1CCNC(=O)CN1Cc2c(OC(C1)c1ccccc1)cccc2)c1ccncc1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccccc1)NCCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C26H26N6O2/c33-25(28-15-12-24-29-26(31-30-24)20-10-13-27-14-11-20)18-32-16-21-8-4-5-9-22(21)34-23(17-32)19-6-2-1-3-7-19/h1-11,13-14,23H,12,15-18H2,(H,28,33)(H,29,30,31)
• InChIKey: AIIXITLKTVTMND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: 2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{2-[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.495597
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7462959
• LogD (pH = 7.4): 3.0071964
• Log P: 3.0069659
• 摩尔折射率: 140.9359 cm^3
• 极化性: 50.388798 Å^3
• 极化表面积: 96.03 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: 6
• 质子供体: 2
• Log P: 2.94
• LOG S: -5.21
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 7