3-(2,3-dihydro-1-benzofuran-7-yl)-6-(pyrrolidin-1-yl)pyridazine

• ChemBase编号: 781509
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: c1(c2OCCc2ccc1)c1nnc(N2CCCC2)cc1
• Canonical SMILES: C1CCN(C1)c1ccc(nn1)c1cccc2c1OCC2
• InChI: InChI=1S/C16H17N3O/c1-2-10-19(9-1)15-7-6-14(17-18-15)13-5-3-4-12-8-11-20-16(12)13/h3-7H,1-2,8-11H2
• InChIKey: ABNYBFJZLNVSNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1-benzofuran-7-yl)-6-(pyrrolidin-1-yl)pyridazine
• IUPAC传统名: 3-(2,3-dihydro-1-benzofuran-7-yl)-6-(pyrrolidin-1-yl)pyridazine
• 别名: 3-(2,3-dihydro-1-benzofuran-7-yl)-6-pyrrolidin-1-ylpyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7964618
• LogD (pH = 7.4): 2.7993581
• Log P: 2.7993953
• 摩尔折射率: 80.5845 cm^3
• 极化性: 30.838516 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.82
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2