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

• ChemBase编号: 514914
• 分子式: C19H23FN4O4
• 平均质量: 390.4087232
• 单一同位素质量: 390.17033346
• SMILES: n1c(N(Cc2ccc(F)cc2)C)ccc(n1)OCC(=O)NCC1OCCOC1
• Canonical SMILES: CN(c1ccc(nn1)OCC(=O)NCC1OCCOC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O4/c1-24(11-14-2-4-15(20)5-3-14)17-6-7-19(23-22-17)28-13-18(25)21-10-16-12-26-8-9-27-16/h2-7,16H,8-13H2,1H3,(H,21,25)
• InChIKey: CGOZJYFQBKFJLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.595883
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4706808
• LogD (pH = 7.4): 1.4712663
• Log P: 1.471274
• 摩尔折射率: 102.7039 cm^3
• 极化性: 38.16264 Å^3
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.42
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 8