5-[2-(2-aminoethyl)morpholin-4-yl]-2-[2-(2,4-dimethylphenoxy)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 324222
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1c(N2CC(OCC2)CCN)cnn(c1=O)CCOc1c(cc(cc1)C)C
• Canonical SMILES: NCCC1OCCN(C1)c1cnn(c(=O)c1)CCOc1ccc(cc1C)C
• InChI: InChI=1S/C20H28N4O3/c1-15-3-4-19(16(2)11-15)27-10-8-24-20(25)12-17(13-22-24)23-7-9-26-18(14-23)5-6-21/h3-4,11-13,18H,5-10,14,21H2,1-2H3
• InChIKey: SYIYHSUHQSNCBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-[2-(2,4-dimethylphenoxy)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-[2-(2,4-dimethylphenoxy)ethyl]pyridazin-3-one
• 别名: 5-[2-(2-aminoethyl)-4-morpholinyl]-2-[2-(2,4-dimethylphenoxy)ethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6447521
• LogD (pH = 7.4): -1.1762303
• Log P: 1.3774613
• 摩尔折射率: 106.7463 cm^3
• 极化性: 40.231693 Å^3
• 极化表面积: 80.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.76
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7