3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-(6-methylpyridazin-3-yl)benzamide

• ChemBase编号: 536672
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C(=O)(Nc1nnc(cc1)C)c1cc(CN(C(c2occc2)C)C)ccc1
• Canonical SMILES: CN(C(c1ccco1)C)Cc1cccc(c1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C20H22N4O2/c1-14-9-10-19(23-22-14)21-20(25)17-7-4-6-16(12-17)13-24(3)15(2)18-8-5-11-26-18/h4-12,15H,13H2,1-3H3,(H,21,23,25)
• InChIKey: DSYBKXFMGKJSEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-(6-methylpyridazin-3-yl)benzamide
• IUPAC传统名: 3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-(6-methylpyridazin-3-yl)benzamide
• 别名: 3-{[[1-(2-furyl)ethyl](methyl)amino]methyl}-N-(6-methylpyridazin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.146308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59983724
• LogD (pH = 7.4): 2.291259
• Log P: 2.7362075
• 摩尔折射率: 104.1679 cm^3
• 极化性: 38.26313 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.75
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6