2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide

• ChemBase编号: 431799
• 分子式: C25H27FN6O3
• 平均质量: 478.5186832
• 单一同位素质量: 478.21286697
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)COc1nnc(N(Cc2ccc(F)cc2)C)cc1)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)COc1ccc(nn1)N(Cc1ccc(cc1)F)C)C
• InChI: InChI=1S/C25H27FN6O3/c1-31(13-12-22-27-20-9-8-19(34-3)14-21(20)28-22)25(33)16-35-24-11-10-23(29-30-24)32(2)15-17-4-6-18(26)7-5-17/h4-11,14H,12-13,15-16H2,1-3H3,(H,27,28)
• InChIKey: YHNSTKQUQLXUNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide
• 别名: 2-({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.138732
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6065
• LogD (pH = 7.4): 3.0530577
• Log P: 3.063898
• 摩尔折射率: 131.8251 cm^3
• 极化性: 50.145863 Å^3
• 极化表面积: 96.47 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: 6
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.71
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 9