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

• ChemBase编号: 745781
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: c1c(=O)n(ncc1N1CCOCC1)CC1OCCC1
• Canonical SMILES: O=c1cc(cnn1CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C13H19N3O3/c17-13-8-11(15-3-6-18-7-4-15)9-14-16(13)10-12-2-1-5-19-12/h8-9,12H,1-7,10H2
• InChIKey: FFPZUWCDFDJFGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19758555
• LogD (pH = 7.4): -0.19758502
• Log P: -0.19758502
• 摩尔折射率: 71.881 cm^3
• 极化性: 26.760443 Å^3
• 极化表面积: 54.37 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: 0
• Log P: -0.21
• LOG S: -2.27
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3