N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 441204
• 分子式: C28H28N4O2
• 平均质量: 452.54752
• 单一同位素质量: 452.22122616
• SMILES: N1(Cc2c(OC(C1)c1ccccc1)cccc2)CC(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccccc1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C28H28N4O2/c33-28(29-15-23-16-30-32(18-23)17-22-9-3-1-4-10-22)21-31-19-25-13-7-8-14-26(25)34-27(20-31)24-11-5-2-6-12-24/h1-14,16,18,27H,15,17,19-21H2,(H,29,33)
• InChIKey: MFBLDPDQDUWVLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-[(1-benzylpyrazol-4-yl)methyl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.150589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8346665
• LogD (pH = 7.4): 4.04644
• Log P: 4.1412096
• 摩尔折射率: 144.3098 cm^3
• 极化性: 51.41463 Å^3
• 极化表面积: 59.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 4.53
• LOG S: -5.99
• 极化表面积: 59.39 Å^2