2,2-dimethyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}propanamide

• ChemBase编号: 674061
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1c(N2CC(OCC2)CCNC(=O)C(C)(C)C)cnn(c1=O)C
• Canonical SMILES: O=C(C(C)(C)C)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H26N4O3/c1-16(2,3)15(22)17-6-5-13-11-20(7-8-23-13)12-9-14(21)19(4)18-10-12/h9-10,13H,5-8,11H2,1-4H3,(H,17,22)
• InChIKey: JXVRDTJFKUVOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}propanamide
• IUPAC传统名: 2,2-dimethyl-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}propanamide
• 别名: 2,2-dimethyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.575941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3249508
• LogD (pH = 7.4): 0.32495198
• Log P: 0.324952
• 摩尔折射率: 89.2579 cm^3
• 极化性: 33.51414 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.01
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5