6-oxo-N-[4-(oxolan-2-yl)butyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 329394
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: N1=C(C(=O)NCCCCC2OCCC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCCCCC1CCCO1
• InChI: InChI=1S/C13H21N3O3/c17-12-7-6-11(15-16-12)13(18)14-8-2-1-4-10-5-3-9-19-10/h10H,1-9H2,(H,14,18)(H,16,17)
• InChIKey: YWQOVASNJXDHEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[4-(oxolan-2-yl)butyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[4-(oxolan-2-yl)butyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: 6-oxo-N-[4-(tetrahydrofuran-2-yl)butyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.643027
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3945078
• LogD (pH = 7.4): 0.39448613
• Log P: 0.39450812
• 摩尔折射率: 70.2469 cm^3
• 极化性: 27.112848 Å^3
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.15
• LOG S: -1.48
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 6