2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 718074
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C19H21N3O4/c23-16(14-4-5-17-18(10-14)26-9-8-25-17)13-22-19(24)11-15(12-20-22)21-6-2-1-3-7-21/h4-5,10-12H,1-3,6-9,13H2
• InChIKey: WSCPUNWZUNPOFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-5-(1-piperidinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 14.930731
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1980474
• LogD (pH = 7.4): 1.1980474
• Log P: 1.1980474
• 摩尔折射率: 97.5529 cm^3
• 极化性: 36.356564 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.23
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4