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

• ChemBase编号: 317361
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)Cc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)Cn1ncc(cc1=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C19H22N4O2/c1-3-16-11-18(25-21-16)14-23-19(24)12-17(13-20-23)22(2)10-9-15-7-5-4-6-8-15/h4-8,11-13H,3,9-10,14H2,1-2H3
• InChIKey: LYFAPXDXPDQZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-[methyl(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-[methyl(2-phenylethyl)amino]pyridazin-3-one
• 别名: 2-[(3-ethyl-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): 2.456383
• LogD (pH = 7.4): 2.4563863
• Log P: 2.4563863
• 摩尔折射率: 99.0699 cm^3
• 极化性: 36.2661 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: 2.47
• LOG S: -3.78
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7