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

• ChemBase编号: 835528
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(Cc2c(OC(C1)c1ccccc1)cccc2)CC(=O)NCCn1nccc1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C22H24N4O2/c27-22(23-12-14-26-13-6-11-24-26)17-25-15-19-9-4-5-10-20(19)28-21(16-25)18-7-2-1-3-8-18/h1-11,13,21H,12,14-17H2,(H,23,27)
• InChIKey: PTWQKJMWELVLMW-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-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.211257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1251572
• LogD (pH = 7.4): 2.3855455
• Log P: 2.4939842
• 摩尔折射率: 119.1736 cm^3
• 极化性: 41.89063 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.21
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6