2-(dimethylamino)-N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 601050
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCn1[nH]c(=O)ccc1=O)C
• InChI: InChI=1S/C17H22N4O3/c1-12-5-4-6-13(11-12)16(20(2)3)17(24)18-9-10-21-15(23)8-7-14(22)19-21/h4-8,11,16H,9-10H2,1-3H3,(H,18,24)(H,19,22)
• InChIKey: XGAANNURWQKMLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.701617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4836664
• LogD (pH = 7.4): 0.091061406
• Log P: 0.37292755
• 摩尔折射率: 91.7698 cm^3
• 极化性: 34.704395 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 2.0
• LOG S: -3.31
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6