2-(1,4-dioxan-2-ylmethyl)-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 695644
• 分子式: C13H19N3O4
• 平均质量: 281.30766
• 单一同位素质量: 281.1375561
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC1OCCOC1
• Canonical SMILES: O=c1cc(cnn1CC1COCCO1)N1CCOCC1
• InChI: InChI=1S/C13H19N3O4/c17-13-7-11(15-1-3-18-4-2-15)8-14-16(13)9-12-10-19-5-6-20-12/h7-8,12H,1-6,9-10H2
• InChIKey: JVRKKBYDINYTCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dioxan-2-ylmethyl)-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(1,4-dioxan-2-ylmethyl)-5-(morpholin-4-yl)pyridazin-3-one
• 别名: 2-(1,4-dioxan-2-ylmethyl)-5-morpholin-4-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8218833
• LogD (pH = 7.4): -0.82188296
• Log P: -0.8218829
• 摩尔折射率: 73.4145 cm^3
• 极化性: 27.498148 Å^3
• 极化表面积: 63.6 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: 5
• 质子供体: 0
• Log P: -0.51
• LOG S: -2.13
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3