2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 694819
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(c(=O)cc(N2Cc3c(CC2)cccc3)cn1)Cc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)Cn1ncc(cc1=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H19N5O3/c1-25-12-16-20-17(26-21-16)11-23-18(24)8-15(9-19-23)22-7-6-13-4-2-3-5-14(13)10-22/h2-5,8-9H,6-7,10-12H2,1H3
• InChIKey: QQYAUPJIZJEJQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyridazin-3-one
• 别名: 5-(3,4-dihydro-2(1H)-isoquinolinyl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5376637
• LogD (pH = 7.4): 1.5376639
• Log P: 1.5376639
• 摩尔折射率: 98.1075 cm^3
• 极化性: 35.482834 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.57
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5