5-[methyl(2-phenylethyl)amino]-2-[2-(oxolan-3-yl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 377654
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1c(=O)n(ncc1N(CCc1ccccc1)C)CCC1COCC1
• Canonical SMILES: CN(c1cnn(c(=O)c1)CCC1COCC1)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-21(10-7-16-5-3-2-4-6-16)18-13-19(23)22(20-14-18)11-8-17-9-12-24-15-17/h2-6,13-14,17H,7-12,15H2,1H3
• InChIKey: KLCDVDVPRBNZME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(2-phenylethyl)amino]-2-[2-(oxolan-3-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[methyl(2-phenylethyl)amino]-2-[2-(oxolan-3-yl)ethyl]pyridazin-3-one
• 别名: 5-[methyl(2-phenylethyl)amino]-2-[2-(tetrahydro-3-furanyl)ethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0372455
• LogD (pH = 7.4): 2.0372477
• Log P: 2.0372477
• 摩尔折射率: 97.2129 cm^3
• 极化性: 36.25533 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.35
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7