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

• ChemBase编号: 392108
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: N1(Cc2c(OC(C1)c1ccccc1)cccc2)CC(=O)NCCCn1nccc1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccccc1)NCCCn1cccn1
• InChI: InChI=1S/C23H26N4O2/c28-23(24-12-6-14-27-15-7-13-25-27)18-26-16-20-10-4-5-11-21(20)29-22(17-26)19-8-2-1-3-9-19/h1-5,7-11,13,15,22H,6,12,14,16-18H2,(H,24,28)
• InChIKey: MCUGYJANCWEKMQ-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-[3-(1H-pyrazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(pyrazol-1-yl)propyl]acetamide
• 别名: 2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.317933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.11911
• LogD (pH = 7.4): 2.4292247
• Log P: 2.5539439
• 摩尔折射率: 124.039 cm^3
• 极化性: 43.733715 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.62
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7