6-[2-(naphthalen-1-ylmethyl)morpholine-4-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 401055
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1=C(C(=O)N2CC(Cc3c4c(ccc3)cccc4)OCC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H21N3O3/c24-19-9-8-18(21-22-19)20(25)23-10-11-26-16(13-23)12-15-6-3-5-14-4-1-2-7-17(14)15/h1-7,16H,8-13H2,(H,22,24)
• InChIKey: COHCYXCBKGPGME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(naphthalen-1-ylmethyl)morpholine-4-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[2-(naphthalen-1-ylmethyl)morpholine-4-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[2-(1-naphthylmethyl)-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): 2.0215814
• LogD (pH = 7.4): 2.0215597
• Log P: 2.021582
• 摩尔折射率: 97.3404 cm^3
• 极化性: 38.61963 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: 2.95
• LOG S: -4.39
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3