N-benzyl-2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase编号: 411338
• 分子式: C26H26FN5O2S
• 平均质量: 491.5803432
• 单一同位素质量: 491.17912432
• SMILES: c1(c(ncs1)C)CN(C(=O)COc1nnc(N(Cc2ccc(F)cc2)C)cc1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CN(c1ccc(nn1)OCC(=O)N(Cc1scnc1C)Cc1ccccc1)C
• InChI: InChI=1S/C26H26FN5O2S/c1-19-23(35-18-28-19)16-32(15-20-6-4-3-5-7-20)26(33)17-34-25-13-12-24(29-30-25)31(2)14-21-8-10-22(27)11-9-21/h3-13,18H,14-17H2,1-2H3
• InChIKey: VOFOBLRZMGQHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC传统名: N-benzyl-2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
• 别名: N-benzyl-2-({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.429901
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2713766
• LogD (pH = 7.4): 4.2721972
• Log P: 4.2722077
• 摩尔折射率: 136.6216 cm^3
• 极化性: 50.6137 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.12
• LOG S: -6.2
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 10