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

• ChemBase编号: 757440
• 分子式: C21H27FN4O4
• 平均质量: 418.4618832
• 单一同位素质量: 418.20163358
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(=O)N(CC(C1)OCc1cc(F)ccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccc(c2)F)CN(CC1=O)C(=O)C1=NNC(=O)CC1)C
• InChI: InChI=1S/C21H27FN4O4/c1-14(2)9-25-10-17(30-13-15-4-3-5-16(22)8-15)11-26(12-20(25)28)21(29)18-6-7-19(27)24-23-18/h3-5,8,14,17H,6-7,9-13H2,1-2H3,(H,24,27)
• InChIKey: VXUXMBJQJYRPJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1,4-diazepan-2-one
• 别名: 6-[(3-fluorobenzyl)oxy]-1-isobutyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2488414
• LogD (pH = 7.4): 1.2488197
• Log P: 1.2488418
• 摩尔折射率: 107.796 cm^3
• 极化性: 41.303596 Å^3
• 极化表面积: 91.31 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: 1
• Log P: 4.06
• LOG S: -3.54
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 5