benzyl 2-[6-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)-1,6-dihydropyridazin-1-yl]acetate

• ChemBase编号: 589675
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: n1(c(=O)cc(N2Cc3c(CC2)cccc3)cn1)CC(=O)OCc1ccccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCc2c(C1)cccc2)OCc1ccccc1
• InChI: InChI=1S/C22H21N3O3/c26-21-12-20(24-11-10-18-8-4-5-9-19(18)14-24)13-23-25(21)15-22(27)28-16-17-6-2-1-3-7-17/h1-9,12-13H,10-11,14-16H2
• InChIKey: OXLAVWZPJLJFES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-[6-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)-1,6-dihydropyridazin-1-yl]acetate
• IUPAC传统名: benzyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxopyridazin-1-yl]acetate
• 别名: benzyl [4-(3,4-dihydro-2(1H)-isoquinolinyl)-6-oxo-1(6H)-pyridazinyl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7150383
• LogD (pH = 7.4): 2.7150385
• Log P: 2.7150385
• 摩尔折射率: 107.9403 cm^3
• 极化性: 40.390842 Å^3
• 极化表面积: 62.21 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: 2.76
• LOG S: -4.3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6