5-{4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 856398
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: c1c(=O)n(ncc1N1CCN(CC2(O)CNCCOC2)CC1)C
• Canonical SMILES: O=c1cc(cnn1C)N1CCN(CC1)CC1(O)CNCCOC1
• InChI: InChI=1S/C15H25N5O3/c1-18-14(21)8-13(9-17-18)20-5-3-19(4-6-20)11-15(22)10-16-2-7-23-12-15/h8-9,16,22H,2-7,10-12H2,1H3
• InChIKey: UNBBYRWOFACDJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 13.292493
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.8376937
• LogD (pH = 7.4): -3.6876776
• Log P: -1.8400241
• 摩尔折射率: 88.2529 cm^3
• 极化性: 33.4124 Å^3
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.29
• LOG S: 0.2
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 3