2-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)methyl]-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 426156
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC1=NC(Cc2c1cccc2)(C)C
• Canonical SMILES: O=c1cc(cnn1CC1=NC(C)(C)Cc2c1cccc2)N1CCOCC1
• InChI: InChI=1S/C20H24N4O2/c1-20(2)12-15-5-3-4-6-17(15)18(22-20)14-24-19(25)11-16(13-21-24)23-7-9-26-10-8-23/h3-6,11,13H,7-10,12,14H2,1-2H3
• InChIKey: DITUEADDDHUEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)methyl]-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-5-(morpholin-4-yl)pyridazin-3-one
• 别名: 2-[(3,3-dimethyl-3,4-dihydro-1-isoquinolinyl)methyl]-5-(4-morpholinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2855397
• LogD (pH = 7.4): 1.5839194
• Log P: 1.589426
• 摩尔折射率: 102.8484 cm^3
• 极化性: 38.085663 Å^3
• 极化表面积: 57.5 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: 1.43
• LOG S: -2.99
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 3