2-(1,4-dioxan-2-ylmethyl)-5-[methyl(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one

• ChemBase编号: 854187
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)CC1OCCOC1
• Canonical SMILES: CN(c1cnn(c(=O)c1)CC1COCCO1)CCc1ccccc1
• InChI: InChI=1S/C18H23N3O3/c1-20(8-7-15-5-3-2-4-6-15)16-11-18(22)21(19-12-16)13-17-14-23-9-10-24-17/h2-6,11-12,17H,7-10,13-14H2,1H3
• InChIKey: ZSFNOBNKHHVBRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dioxan-2-ylmethyl)-5-[methyl(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(1,4-dioxan-2-ylmethyl)-5-[methyl(2-phenylethyl)amino]pyridazin-3-one
• 别名: 2-(1,4-dioxan-2-ylmethyl)-5-[methyl(2-phenylethyl)amino]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.409751
• LogD (pH = 7.4): 1.4097519
• Log P: 1.4097519
• 摩尔折射率: 93.7076 cm^3
• 极化性: 35.117027 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.92
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6