2-[(3,4-dimethoxypyridin-2-yl)methyl]-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 616423
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1c(OC)ccnc1Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C16H20N4O4/c1-22-14-3-4-17-13(16(14)23-2)11-20-15(21)9-12(10-18-20)19-5-7-24-8-6-19/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: DQUDWJNKTGTWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethoxypyridin-2-yl)methyl]-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(3,4-dimethoxypyridin-2-yl)methyl]-5-(morpholin-4-yl)pyridazin-3-one
• 别名: 2-[(3,4-dimethoxypyridin-2-yl)methyl]-5-morpholin-4-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.54081345
• LogD (pH = 7.4): -0.34644878
• Log P: -0.343244
• 摩尔折射率: 88.4862 cm^3
• 极化性: 33.174465 Å^3
• 极化表面积: 76.49 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: 6
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.14
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 5