2-methyl-6-[2-(morpholin-4-ylmethyl)phenyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 762671
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1n(c(=O)ccc1c1c(CN2CCOCC2)cccc1)C
• Canonical SMILES: Cn1nc(ccc1=O)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C16H19N3O2/c1-18-16(20)7-6-15(17-18)14-5-3-2-4-13(14)12-19-8-10-21-11-9-19/h2-7H,8-12H2,1H3
• InChIKey: CPJYCTMUPPLUCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(morpholin-4-ylmethyl)phenyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[2-(morpholin-4-ylmethyl)phenyl]pyridazin-3-one
• 别名: 2-methyl-6-[2-(morpholin-4-ylmethyl)phenyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.021829862
• LogD (pH = 7.4): 1.2070755
• Log P: 1.306455
• 摩尔折射率: 83.2173 cm^3
• 极化性: 31.180977 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.33
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3