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

• ChemBase编号: 396021
• 分子式: C25H25FN4O3
• 平均质量: 448.4894032
• 单一同位素质量: 448.1910689
• SMILES: N1(C(=O)c2nccnc2)CC(=O)N(CC(C1)OCc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1cnccn1
• InChI: InChI=1S/C25H25FN4O3/c26-21-8-4-7-20(13-21)18-33-22-15-29(12-9-19-5-2-1-3-6-19)24(31)17-30(16-22)25(32)23-14-27-10-11-28-23/h1-8,10-11,13-14,22H,9,12,15-18H2
• InChIKey: GVTZWECCOOMUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
• 别名: 6-[(3-fluorobenzyl)oxy]-1-(2-phenylethyl)-4-(2-pyrazinylcarbonyl)-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): 2.0617123
• LogD (pH = 7.4): 2.0617125
• Log P: 2.0617125
• 摩尔折射率: 120.8855 cm^3
• 极化性: 46.149475 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: 3.51
• LOG S: -3.82
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7