methyl 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]hexanoate

• ChemBase编号: 817064
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: n1(ncc(cc1=O)N(C)C)C(C(=O)OC)CCCC
• Canonical SMILES: CCCCC(n1ncc(cc1=O)N(C)C)C(=O)OC
• InChI: InChI=1S/C13H21N3O3/c1-5-6-7-11(13(18)19-4)16-12(17)8-10(9-14-16)15(2)3/h8-9,11H,5-7H2,1-4H3
• InChIKey: IPEQABPTICVGMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]hexanoate
• IUPAC传统名: methyl 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]hexanoate
• 别名: methyl 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]hexanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2066276
• LogD (pH = 7.4): 1.2066277
• Log P: 1.2066277
• 摩尔折射率: 73.6254 cm^3
• 极化性: 27.580002 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.04
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7