6-{3-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 844162
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c26-21-10-8-18(23-24-21)9-11-22(27)25-12-13-28-19(15-25)14-17-6-3-5-16-4-1-2-7-20(16)17/h1-7,19H,8-15H2,(H,24,26)
• InChIKey: VZRHIURFNBKBAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-3-oxopropyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-[2-(1-naphthylmethyl)-4-morpholinyl]-3-oxopropyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8867844
• LogD (pH = 7.4): 1.8868369
• Log P: 1.8868504
• 摩尔折射率: 106.4388 cm^3
• 极化性: 42.30463 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.78
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5