methyl 5-{[6-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)-1,6-dihydropyridazin-1-yl]methyl}furan-2-carboxylate

• ChemBase编号: 479359
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: n1(c(=O)cc(N2Cc3c(CC2)cccc3)cn1)Cc1oc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(o1)Cn1ncc(cc1=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O4/c1-26-20(25)18-7-6-17(27-18)13-23-19(24)10-16(11-21-23)22-9-8-14-4-2-3-5-15(14)12-22/h2-7,10-11H,8-9,12-13H2,1H3
• InChIKey: LYHAJCSKSAHGQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[6-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)-1,6-dihydropyridazin-1-yl]methyl}furan-2-carboxylate
• IUPAC传统名: methyl 5-{[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxopyridazin-1-yl]methyl}furan-2-carboxylate
• 别名: methyl 5-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-6-oxo-1(6H)-pyridazinyl]methyl}-2-furoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0748858
• LogD (pH = 7.4): 2.0748858
• Log P: 2.0748858
• 摩尔折射率: 101.3803 cm^3
• 极化性: 37.272247 Å^3
• 极化表面积: 75.35 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: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.37
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5