5-(dimethylamino)-2-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 323435
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)Cn2c(=O)cc(cn2)N(C)C)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H22N4O3/c1-20(2)14-10-17(23)22(19-11-14)12-18(24)21-8-7-16(21)13-5-4-6-15(9-13)25-3/h4-6,9-11,16H,7-8,12H2,1-3H3
• InChIKey: QVTJCSUIVDXJOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}pyridazin-3-one
• 别名: 5-(dimethylamino)-2-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}pyridazin-3(2H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.34

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.536635
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23572284
• LogD (pH = 7.4): 0.23572296
• Log P: 0.23572296
• 摩尔折射率: 95.8944 cm^3
• 极化性: 35.70427 Å^3
• 极化表面积: 65.45 Å^2