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

• ChemBase编号: 441965
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(Cn2c(=O)cc(N3Cc4c(CC3)cccc4)cn2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1Cn1ncc(cc1=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C19H20N4O2/c1-13-18(14(2)25-21-13)12-23-19(24)9-17(10-20-23)22-8-7-15-5-3-4-6-16(15)11-22/h3-6,9-10H,7-8,11-12H2,1-2H3
• InChIKey: WZHQSCGPQPLLGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-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-[(dimethyl-1,2-oxazol-4-yl)methyl]pyridazin-3-one
• 别名: 5-(3,4-dihydro-2(1H)-isoquinolinyl)-2-[(3,5-dimethyl-4-isoxazolyl)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): 1.7865965
• LogD (pH = 7.4): 1.7866375
• Log P: 1.786638
• 摩尔折射率: 98.2698 cm^3
• 极化性: 35.46104 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: 2.21
• LOG S: -3.54
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3