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

• ChemBase编号: 768310
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1c(=O)n(ncc1N1CCOCC1)Cc1c(c2ccccc2)cccc1
• Canonical SMILES: O=c1cc(cnn1Cc1ccccc1c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C21H21N3O2/c25-21-14-19(23-10-12-26-13-11-23)15-22-24(21)16-18-8-4-5-9-20(18)17-6-2-1-3-7-17/h1-9,14-15H,10-13,16H2
• InChIKey: AUEIJQHDFNAIFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7555234
• LogD (pH = 7.4): 2.7555244
• Log P: 2.7555244
• 摩尔折射率: 103.3751 cm^3
• 极化性: 39.927116 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.57
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4