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

• ChemBase编号: 551487
• 分子式: C28H27FN4O2
• 平均质量: 470.5379832
• 单一同位素质量: 470.21180434
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(=O)CCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(NCc1c[nH]nc1c1ccc(cc1)F)CCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C28H27FN4O2/c29-24-12-10-21(11-13-24)28-23(17-31-32-28)16-30-27(34)14-15-33-18-22-8-4-5-9-25(22)35-26(19-33)20-6-2-1-3-7-20/h1-13,17,26H,14-16,18-19H2,(H,30,34)(H,31,32)
• InChIKey: UDCKGGPQIWWGEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.345092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7976763
• LogD (pH = 7.4): 3.54161
• Log P: 4.7058506
• 摩尔折射率: 134.1612 cm^3
• 极化性: 52.48787 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: 4.86
• LOG S: -5.75
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7