2-[(3-methoxyphenyl)methyl]-5-[methyl(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one

• ChemBase编号: 598625
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1c(=O)n(ncc1N(CCc1ccccc1)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1ncc(cc1=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C21H23N3O2/c1-23(12-11-17-7-4-3-5-8-17)19-14-21(25)24(22-15-19)16-18-9-6-10-20(13-18)26-2/h3-10,13-15H,11-12,16H2,1-2H3
• InChIKey: YEFDLXVGXVGAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-5-[methyl(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-5-[methyl(2-phenylethyl)amino]pyridazin-3-one
• 别名: 2-(3-methoxybenzyl)-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): 3.182262
• LogD (pH = 7.4): 3.1822627
• Log P: 3.1822627
• 摩尔折射率: 104.9952 cm^3
• 极化性: 39.196083 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: 3.53
• LOG S: -4.76
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7