5-[methyl(2-phenylethyl)amino]-2-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 778184
• 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)N(CCc1ccccc1)C)Cc1cc(no1)C(C)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1onc(c1)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-15(2)19-12-18(26-22-19)14-24-20(25)11-17(13-21-24)23(3)10-9-16-7-5-4-6-8-16/h4-8,11-13,15H,9-10,14H2,1-3H3
• InChIKey: DRUHVEVUSBILHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(2-phenylethyl)amino]-2-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-5-[methyl(2-phenylethyl)amino]pyridazin-3-one
• 别名: 2-[(3-isopropyl-5-isoxazolyl)methyl]-5-[methyl(2-phenylethyl)amino]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.99937
• LogD (pH = 7.4): 2.9993727
• Log P: 2.9993727
• 摩尔折射率: 103.6444 cm^3
• 极化性: 38.10512 Å^3
• 极化表面积: 61.94 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.18
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7