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

• ChemBase编号: 838945
• 分子式: C27H26N4O2
• 平均质量: 438.52094
• 单一同位素质量: 438.20557609
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNC(=O)CN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccccc1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C27H26N4O2/c32-26(28-15-23-16-29-30-27(23)21-11-5-2-6-12-21)19-31-17-22-13-7-8-14-24(22)33-25(18-31)20-9-3-1-4-10-20/h1-14,16,25H,15,17-19H2,(H,28,32)(H,29,30)
• InChIKey: QHTNDVYCUBMJSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405621
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8823717
• LogD (pH = 7.4): 4.1990523
• Log P: 4.326136
• 摩尔折射率: 129.2454 cm^3
• 极化性: 51.038784 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 4.55
• LOG S: -5.21
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6