6-{2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 408877
• 分子式: C16H18ClN3O3
• 平均质量: 335.78542
• 单一同位素质量: 335.10366913
• SMILES: N1=C(C(=O)N2CC(Cc3c(Cl)cccc3)OCC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCOC(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H18ClN3O3/c17-13-4-2-1-3-11(13)9-12-10-20(7-8-23-12)16(22)14-5-6-15(21)19-18-14/h1-4,12H,5-10H2,(H,19,21)
• InChIKey: ULRVIWLYWFEHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[2-(2-chlorobenzyl)-4-morpholinyl]carbonyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.642249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6361494
• LogD (pH = 7.4): 1.6361277
• Log P: 1.6361496
• 摩尔折射率: 85.695 cm^3
• 极化性: 33.063026 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.81
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3