ethyl 3-{2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]acetamido}propanoate

• ChemBase编号: 563332
• 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)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCNC(=O)COc1ccc(nn1)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H23FN4O4/c1-3-27-19(26)10-11-21-17(25)13-28-18-9-8-16(22-23-18)24(2)12-14-4-6-15(20)7-5-14/h4-9H,3,10-13H2,1-2H3,(H,21,25)
• InChIKey: VPPRXBXQSUYNJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]acetamido}propanoate
• IUPAC传统名: ethyl 3-{2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]acetamido}propanoate
• 别名: ethyl N-[({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)acetyl]-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.578648
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8940878
• LogD (pH = 7.4): 1.8946735
• Log P: 1.894681
• 摩尔折射率: 103.2174 cm^3
• 极化性: 38.266006 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.85
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 9