6-[(3-fluorophenyl)methoxy]-4-(5-methylpyrazine-2-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase编号: 726365
• 分子式: C26H27FN4O3
• 平均质量: 462.5159832
• 单一同位素质量: 462.20671896
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(=O)N(CC(C1)OCc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C26H27FN4O3/c1-19-13-29-24(14-28-19)26(33)31-16-23(34-18-21-8-5-9-22(27)12-21)15-30(25(32)17-31)11-10-20-6-3-2-4-7-20/h2-9,12-14,23H,10-11,15-18H2,1H3
• InChIKey: RUZKSZZWHGGYQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-fluorophenyl)methoxy]-4-(5-methylpyrazine-2-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-fluorophenyl)methoxy]-4-(5-methylpyrazine-2-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
• 别名: 6-[(3-fluorobenzyl)oxy]-4-[(5-methyl-2-pyrazinyl)carbonyl]-1-(2-phenylethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.430555
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1930811
• LogD (pH = 7.4): 2.1930826
• Log P: 2.1930828
• 摩尔折射率: 125.477 cm^3
• 极化性: 47.91071 Å^3
• 极化表面积: 75.63 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: 0
• Log P: 4.01
• LOG S: -4.72
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7