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

• ChemBase编号: 691882
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1c(N2CC(OCC2)CCNC(=O)CC)cnn(c1=O)C
• Canonical SMILES: CCC(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C14H22N4O3/c1-3-13(19)15-5-4-12-10-18(6-7-21-12)11-8-14(20)17(2)16-9-11/h8-9,12H,3-7,10H2,1-2H3,(H,15,19)
• InChIKey: RWKYKDMBZRXGDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}propanamide
• IUPAC传统名: N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}propanamide
• 别名: 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: 15.56683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77404964
• LogD (pH = 7.4): -0.7740486
• Log P: -0.77404857
• 摩尔折射率: 80.1824 cm^3
• 极化性: 29.850588 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: -0.53
• LOG S: -2.2
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5