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

• ChemBase编号: 344761
• 分子式: C22H29FN4O4
• 平均质量: 432.4884632
• 单一同位素质量: 432.21728365
• SMILES: N1=C(C(=O)N2CC(=O)N(CC(C2)OCc2c(F)cccc2)CC(C)C)CCC(=O)N1C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)C1=NN(C(=O)CC1)C)C
• InChI: InChI=1S/C22H29FN4O4/c1-15(2)10-26-11-17(31-14-16-6-4-5-7-18(16)23)12-27(13-21(26)29)22(30)19-8-9-20(28)25(3)24-19/h4-7,15,17H,8-14H2,1-3H3
• InChIKey: VACSTMUEQQJVOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.431732
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4725177
• LogD (pH = 7.4): 1.4725178
• Log P: 1.4725178
• 摩尔折射率: 112.6927 cm^3
• 极化性: 43.131805 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.73
• LOG S: -3.88
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5