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

• ChemBase编号: 430637
• 分子式: C28H30N6O3
• 平均质量: 498.5762
• 单一同位素质量: 498.23793885
• SMILES: N1(c2nnc(OCC(=O)NCCC(c3occc3)c3ccccc3)cc2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(COc1ccc(nn1)N1CCN(CC1)c1ccccn1)NCCC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C28H30N6O3/c35-27(30-15-13-23(24-9-6-20-36-24)22-7-2-1-3-8-22)21-37-28-12-11-26(31-32-28)34-18-16-33(17-19-34)25-10-4-5-14-29-25/h1-12,14,20,23H,13,15-19,21H2,(H,30,35)
• InChIKey: SIQWXTXWGCIAQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)-3-phenylpropyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• IUPAC传统名: N-[3-(furan-2-yl)-3-phenylpropyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• 别名: N-[3-(2-furyl)-3-phenylpropyl]-2-({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.509466
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.918028
• LogD (pH = 7.4): 3.743707
• Log P: 3.7856517
• 摩尔折射率: 143.872 cm^3
• 极化性: 53.310043 Å^3
• 极化表面积: 96.62 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: 3.13
• LOG S: -7.64
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 10