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

• ChemBase编号: 352269
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=c1cc(cnn1CC1COc2c(O1)cccc2)N1CCOCC1
• InChI: InChI=1S/C17H19N3O4/c21-17-9-13(19-5-7-22-8-6-19)10-18-20(17)11-14-12-23-15-3-1-2-4-16(15)24-14/h1-4,9-10,14H,5-8,11-12H2
• InChIKey: OQRJVXZHPWMVJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7584462
• LogD (pH = 7.4): 0.75844646
• Log P: 0.75844646
• 摩尔折射率: 88.3429 cm^3
• 极化性: 33.324608 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: 1.14
• LOG S: -2.58
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3