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

• ChemBase编号: 748315
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(noc1C(C)(C)C)Cn1c(=O)cc(N2Cc3c(CC2)cccc3)cn1
• Canonical SMILES: O=c1cc(cnn1Cc1noc(n1)C(C)(C)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-20(2,3)19-22-17(23-27-19)13-25-18(26)10-16(11-21-25)24-9-8-14-6-4-5-7-15(14)12-24/h4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: NCOGXMBFPNKDDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5427783
• LogD (pH = 7.4): 3.5427792
• Log P: 3.5427792
• 摩尔折射率: 105.3565 cm^3
• 极化性: 38.35714 Å^3
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.21
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4