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

• ChemBase编号: 740391
• 分子式: C26H25FN6O2
• 平均质量: 472.5141032
• 单一同位素质量: 472.20230229
• SMILES: n1c(n[nH]c1CCNC(=O)CN1CC(Oc2c(C1)cccc2)c1c(F)cccc1)c1cnccc1
• Canonical SMILES: O=C(CN1Cc2ccccc2OC(C1)c1ccccc1F)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C26H25FN6O2/c27-21-9-3-2-8-20(21)23-16-33(15-19-6-1-4-10-22(19)35-23)17-25(34)29-13-11-24-30-26(32-31-24)18-7-5-12-28-14-18/h1-10,12,14,23H,11,13,15-17H2,(H,29,34)(H,30,31,32)
• InChIKey: ORGRNRKUMULQHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9936056
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4618192
• LogD (pH = 7.4): 3.1778061
• Log P: 3.1904051
• 摩尔折射率: 141.1523 cm^3
• 极化性: 50.04356 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: 3.23
• LOG S: -5.52
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 7