6-{3-[3-(2-methylphenoxy)azetidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 783747
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C17H21N3O3/c1-12-4-2-3-5-15(12)23-14-10-20(11-14)17(22)9-7-13-6-8-16(21)19-18-13/h2-5,14H,6-11H2,1H3,(H,19,21)
• InChIKey: CSGKAMGGJXLYRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[3-(2-methylphenoxy)azetidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[3-(2-methylphenoxy)azetidin-1-yl]-3-oxopropyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-[3-(2-methylphenoxy)azetidin-1-yl]-3-oxopropyl}-4,5-dihydropyridazin-3(2H)-one

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): 1.0886552
• LogD (pH = 7.4): 1.0886728
• Log P: 1.0886858
• 摩尔折射率: 85.1709 cm^3
• 极化性: 32.89613 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: -0.15
• LOG S: -2.68
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5