2-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 464501
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1(c(=O)cc(N2Cc3c(CC2)cccc3)cn1)Cc1nc(oc1)C
• Canonical SMILES: Cc1occ(n1)Cn1ncc(cc1=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H18N4O2/c1-13-20-16(12-24-13)11-22-18(23)8-17(9-19-22)21-7-6-14-4-2-3-5-15(14)10-21/h2-5,8-9,12H,6-7,10-11H2,1H3
• InChIKey: ZBDVADGGYWHHRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methyl-1,3-oxazol-4-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-[(2-methyl-1,3-oxazol-4-yl)methyl]pyridazin-3-one
• 别名: 5-(3,4-dihydro-2(1H)-isoquinolinyl)-2-[(2-methyl-1,3-oxazol-4-yl)methyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2375273
• LogD (pH = 7.4): 1.2375884
• Log P: 1.2375891
• 摩尔折射率: 91.7145 cm^3
• 极化性: 33.699577 Å^3
• 极化表面积: 61.94 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: 1.18
• LOG S: -2.56
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3