2,5-dimethyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}benzamide

• ChemBase编号: 539543
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1c(N2CC(OCC2)CCNC(=O)c2c(ccc(c2)C)C)cnn(c1=O)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-4-5-15(2)18(10-14)20(26)21-7-6-17-13-24(8-9-27-17)16-11-19(25)23(3)22-12-16/h4-5,10-12,17H,6-9,13H2,1-3H3,(H,21,26)
• InChIKey: WKDJHLZGGVRLFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}benzamide
• IUPAC传统名: 2,5-dimethyl-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}benzamide
• 别名: 2,5-dimethyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.394551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4064314
• LogD (pH = 7.4): 1.4064327
• Log P: 1.4064327
• 摩尔折射率: 106.3084 cm^3
• 极化性: 39.033 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: 1.77
• LOG S: -3.41
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5