6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 363062
• 分子式: C25H27FN4O5
• 平均质量: 482.5040832
• 单一同位素质量: 482.1965482
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(=O)N(CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C25H27FN4O5/c1-34-19-8-6-17(7-9-19)12-29-13-20(35-16-18-4-2-3-5-21(18)26)14-30(15-24(29)32)25(33)22-10-11-23(31)28-27-22/h2-9,20H,10-16H2,1H3,(H,28,31)
• InChIKey: USECJYSARSBVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 11.642145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5713401
• LogD (pH = 7.4): 1.5713184
• Log P: 1.5713404
• 摩尔折射率: 125.1276 cm^3
• 极化性: 47.87415 Å^3
• 极化表面积: 100.54 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: 1
• Log P: 4.03
• LOG S: -4.16
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 6