2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide

• ChemBase编号: 742629
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-23(2)17-12-19(26)24(22-13-17)14-18(25)21-15-20(8-10-27-11-9-20)16-6-4-3-5-7-16/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,21,25)
• InChIKey: JWIDJHKFEZETDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.285607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4306346
• LogD (pH = 7.4): 0.43063483
• Log P: 0.43063483
• 摩尔折射率: 105.1419 cm^3
• 极化性: 39.395805 Å^3
• 极化表面积: 74.24 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: 1
• Log P: -0.52
• LOG S: -2.77
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6