2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-[methyl(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one

• ChemBase编号: 702097
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)Cc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)Cn1ncc(cc1=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C18H21N5O3/c1-22(9-8-14-6-4-3-5-7-14)15-10-18(24)23(19-11-15)12-17-20-16(13-25-2)21-26-17/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: VPOFCNGGNMRJAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-[methyl(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-[methyl(2-phenylethyl)amino]pyridazin-3-one
• 别名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-[methyl(2-phenylethyl)amino]-3(2H)-pyridazinone

理论计算性质

Provided by Chembridge

• Log P: 1.37
• LOG S: -2.96
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 99.5529 cm^3
• 极化性: 36.203804 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7800759
• LogD (pH = 7.4): 1.7800761
• Log P: 1.7800761