4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 638331
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(c(N2CCCC2)cn[nH]c1=O)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=c1[nH]ncc(c1c1ccc2c(c1)OCCO2)N1CCCC1
• InChI: InChI=1S/C16H17N3O3/c20-16-15(12(10-17-18-16)19-5-1-2-6-19)11-3-4-13-14(9-11)22-8-7-21-13/h3-4,9-10H,1-2,5-8H2,(H,18,20)
• InChIKey: JZODWRDNNNJZNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyrrolidin-1-yl)-2H-pyridazin-3-one
• 别名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.24571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9656596
• LogD (pH = 7.4): 0.96511966
• Log P: 0.96566814
• 摩尔折射率: 82.6056 cm^3
• 极化性: 30.828531 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.44
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2