1-{imidazo[1,2-b]pyridazin-6-yl}-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

• ChemBase编号: 727074
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1n2c(ncc2)ccc1N1CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: c1ccc2c(c1)CC(CCO2)CN1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C21H25N5O/c1-2-4-19-18(3-1)15-17(7-14-27-19)16-24-10-12-25(13-11-24)21-6-5-20-22-8-9-26(20)23-21/h1-6,8-9,17H,7,10-16H2
• InChIKey: QZKWUZCIGGIKAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• IUPAC传统名: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• 别名: 6-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]imidazo[1,2-b]pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.57558894
• LogD (pH = 7.4): 2.3687294
• Log P: 3.3940651
• 摩尔折射率: 117.7376 cm^3
• 极化性: 40.361256 Å^3
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.11
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 3