6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 588746
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: N1(C(=O)CN(Cc2n[nH]cc2)CC(C1)OCc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)COC1CN(Cc2n[nH]cc2)CC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C24H27FN4O2/c25-21-8-4-7-20(13-21)18-31-23-15-28(14-22-9-11-26-27-22)17-24(30)29(16-23)12-10-19-5-2-1-3-6-19/h1-9,11,13,23H,10,12,14-18H2,(H,26,27)
• InChIKey: ZJDUOIXNHUVCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-[(3-fluorobenzyl)oxy]-1-(2-phenylethyl)-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.190786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.851715
• LogD (pH = 7.4): 3.1351383
• Log P: 3.1402674
• 摩尔折射率: 118.4074 cm^3
• 极化性: 45.245064 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.57
• LOG S: -3.29
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8