N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 678146
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: N1=C(C(=O)NCCC2OCCN(C2)CC(C)C)CCC(=O)N1
• Canonical SMILES: CC(CN1CCOC(C1)CCNC(=O)C1=NNC(=O)CC1)C
• InChI: InChI=1S/C15H26N4O3/c1-11(2)9-19-7-8-22-12(10-19)5-6-16-15(21)13-3-4-14(20)18-17-13/h11-12H,3-10H2,1-2H3,(H,16,21)(H,18,20)
• InChIKey: VPLNRBZNNHURKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[2-(4-isobutylmorpholin-2-yl)ethyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.643175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3930452
• LogD (pH = 7.4): -0.6244762
• Log P: 0.11820207
• 摩尔折射率: 83.2546 cm^3
• 极化性: 32.305172 Å^3
• 极化表面积: 83.03 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: 5
• 质子供体: 2
• Log P: -0.99
• LOG S: -1.93
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 6