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

• ChemBase编号: 490281
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c(noc1C1OCCC1)Cn1c(=O)cc(cn1)N(CCc1ccccc1)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1noc(n1)C1CCCO1)CCc1ccccc1
• InChI: InChI=1S/C20H23N5O3/c1-24(10-9-15-6-3-2-4-7-15)16-12-19(26)25(21-13-16)14-18-22-20(28-23-18)17-8-5-11-27-17/h2-4,6-7,12-13,17H,5,8-11,14H2,1H3
• InChIKey: RWHWXPUSCTYJQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3298604
• LogD (pH = 7.4): 2.3298614
• Log P: 2.3298614
• 摩尔折射率: 106.8392 cm^3
• 极化性: 39.153137 Å^3
• 极化表面积: 84.06 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: 6
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.01
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7