2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-[3-(morpholin-4-yl)propyl]acetamide

• ChemBase编号: 601669
• 分子式: C21H28FN5O3
• 平均质量: 417.4771232
• 单一同位素质量: 417.217618
• SMILES: n1c(N(Cc2ccc(F)cc2)C)ccc(n1)OCC(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(COc1ccc(nn1)N(Cc1ccc(cc1)F)C)NCCCN1CCOCC1
• InChI: InChI=1S/C21H28FN5O3/c1-26(15-17-3-5-18(22)6-4-17)19-7-8-21(25-24-19)30-16-20(28)23-9-2-10-27-11-13-29-14-12-27/h3-8H,2,9-16H2,1H3,(H,23,28)
• InChIKey: XDZOWPASJFPWHI-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-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-[3-(morpholin-4-yl)propyl]acetamide
• 别名: 2-({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)-N-[3-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.827943
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.023330217
• LogD (pH = 7.4): 1.3904177
• Log P: 1.5370867
• 摩尔折射率: 114.8747 cm^3
• 极化性: 42.62014 Å^3
• 极化表面积: 79.82 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: 2.3
• LOG S: -3.03
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 10