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

• ChemBase编号: 329897
• 分子式: C25H28N6O3
• 平均质量: 460.52822
• 单一同位素质量: 460.22228879
• SMILES: N1(c2nnc(OCC(=O)N(CC3Oc4c(C3)cccc4)C)cc2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N(CC1Cc2c(O1)cccc2)C)COc1ccc(nn1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H28N6O3/c1-29(17-20-16-19-6-2-3-7-21(19)34-20)25(32)18-33-24-10-9-23(27-28-24)31-14-12-30(13-15-31)22-8-4-5-11-26-22/h2-11,20H,12-18H2,1H3
• InChIKey: HQWSFZQZARXSDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.532093
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.0245905
• LogD (pH = 7.4): 2.8502693
• Log P: 2.892214
• 摩尔折射率: 131.2206 cm^3
• 极化性: 48.65092 Å^3
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.84
• LOG S: -6.06
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 7