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

• ChemBase编号: 398907
• 分子式: C25H34FN5O3
• 平均质量: 471.5675632
• 单一同位素质量: 471.26456819
• SMILES: n1c(N(Cc2ccc(F)cc2)C)ccc(n1)OCC(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: O=C(COc1ccc(nn1)N(Cc1ccc(cc1)F)C)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C25H34FN5O3/c1-30(17-20-5-7-21(26)8-6-20)22-9-10-24(29-28-22)34-18-23(32)27-19-25(11-3-2-4-12-25)31-13-15-33-16-14-31/h5-10H,2-4,11-19H2,1H3,(H,27,32)
• InChIKey: LIHRGUBGSHMHTD-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-{[1-(morpholin-4-yl)cyclohexyl]methyl}acetamide
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}acetamide
• 别名: 2-({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)-N-{[1-(4-morpholinyl)cyclohexyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.891531
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3981826
• LogD (pH = 7.4): 2.9449337
• Log P: 3.2001662
• 摩尔折射率: 130.9131 cm^3
• 极化性: 49.23802 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.2
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 9