5-[methyl(2-phenylethyl)amino]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 839519
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)Cn1ncc(cc1=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C18H20N4O2/c1-14-10-17(24-20-14)13-22-18(23)11-16(12-19-22)21(2)9-8-15-6-4-3-5-7-15/h3-7,10-12H,8-9,13H2,1-2H3
• InChIKey: CGXZUFPFYAGHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(2-phenylethyl)amino]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[methyl(2-phenylethyl)amino]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridazin-3-one
• 别名: 2-[(3-methyl-5-isoxazolyl)methyl]-5-[methyl(2-phenylethyl)amino]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7558461
• LogD (pH = 7.4): 1.7558504
• Log P: 1.7558506
• 摩尔折射率: 94.443 cm^3
• 极化性: 34.427795 Å^3
• 极化表面积: 61.94 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: 0
• Log P: 1.94
• LOG S: -3.22
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6