N-[(4-phenyloxan-4-yl)methyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide

• ChemBase编号: 820559
• 分子式: C27H32N6O3
• 平均质量: 488.58138
• 单一同位素质量: 488.25358891
• SMILES: N1(c2nnc(OCC(=O)NCC3(c4ccccc4)CCOCC3)cc2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(NCC1(CCOCC1)c1ccccc1)COc1ccc(nn1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C27H32N6O3/c34-25(29-21-27(11-18-35-19-12-27)22-6-2-1-3-7-22)20-36-26-10-9-24(30-31-26)33-16-14-32(15-17-33)23-8-4-5-13-28-23/h1-10,13H,11-12,14-21H2,(H,29,34)
• InChIKey: NIGNQVNJFLUXNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• IUPAC传统名: N-[(4-phenyloxan-4-yl)methyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• 别名: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-2-({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.770939
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.990801
• LogD (pH = 7.4): 2.8164797
• Log P: 2.8584244
• 摩尔折射率: 140.5785 cm^3
• 极化性: 52.343975 Å^3
• 极化表面积: 92.71 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: 1.85
• LOG S: -6.29
• 极化表面积: 92.71 Å^2
• 可自由旋转的化学键: 8