5-(4-methyl-1,4-diazepan-1-yl)-2-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 848243
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)Cc1cc(no1)c1ccc(cc1)C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1onc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C21H25N5O2/c1-16-4-6-17(7-5-16)20-13-19(28-23-20)15-26-21(27)12-18(14-22-26)25-9-3-8-24(2)10-11-25/h4-7,12-14H,3,8-11,15H2,1-2H3
• InChIKey: XSZZAOAWXZIHFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1,4-diazepan-1-yl)-2-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-methyl-1,4-diazepan-1-yl)-2-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}pyridazin-3-one
• 别名: 5-(4-methyl-1,4-diazepan-1-yl)-2-{[3-(4-methylphenyl)isoxazol-5-yl]methyl}pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0648632
• LogD (pH = 7.4): 0.5846663
• Log P: 2.0649223
• 摩尔折射率: 111.2048 cm^3
• 极化性: 42.178246 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.26
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4