6-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 746424
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C16H17N3O3/c1-18-15(20)7-6-13(17-18)16(21)19-9-8-14(19)11-4-3-5-12(10-11)22-2/h3-7,10,14H,8-9H2,1-2H3
• InChIKey: PBHUTSCTTHIVMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0417858
• LogD (pH = 7.4): 1.0417858
• Log P: 1.0417858
• 摩尔折射率: 82.387 cm^3
• 极化性: 30.88455 Å^3
• 极化表面积: 62.21 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: -0.39
• LOG S: -2.36
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3