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

• ChemBase编号: 705781
• 分子式: C25H25FN4O4
• 平均质量: 464.4888032
• 单一同位素质量: 464.18598352
• SMILES: N1(C(=O)c2nccnc2)CC(=O)N(CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)c1cnccn1
• InChI: InChI=1S/C25H25FN4O4/c1-33-20-8-6-18(7-9-20)13-29-14-21(34-17-19-4-2-3-5-22(19)26)15-30(16-24(29)31)25(32)23-12-27-10-11-28-23/h2-12,21H,13-17H2,1H3
• InChIKey: VSHFZFHBSHMWPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-(2-pyrazinylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.386505
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6153798
• LogD (pH = 7.4): 1.61538
• Log P: 1.61538
• 摩尔折射率: 122.5937 cm^3
• 极化性: 46.852055 Å^3
• 极化表面积: 84.86 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: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.18
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6