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

• ChemBase编号: 495342
• 分子式: C28H28N4O2
• 平均质量: 452.54752
• 单一同位素质量: 452.22122616
• SMILES: c1([nH]nc(c1)CNC(=O)CCN1Cc2c(OC(C1)c1ccccc1)cccc2)c1ccccc1
• Canonical SMILES: O=C(NCc1n[nH]c(c1)c1ccccc1)CCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C28H28N4O2/c33-28(29-18-24-17-25(31-30-24)21-9-3-1-4-10-21)15-16-32-19-23-13-7-8-14-26(23)34-27(20-32)22-11-5-2-6-12-22/h1-14,17,27H,15-16,18-20H2,(H,29,33)(H,30,31)
• InChIKey: CDDJAIOACBTRMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.517551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.278157
• LogD (pH = 7.4): 3.023798
• Log P: 4.1787715
• 摩尔折射率: 133.6721 cm^3
• 极化性: 52.87789 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 4.98
• LOG S: -6.05
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7