3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(pyrrolidin-1-yl)pyridazine

• ChemBase编号: 329299
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: n1nc(c2cc3c(OCCO3)cc2)ccc1N1CCCC1
• Canonical SMILES: C1CCN(C1)c1ccc(nn1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H17N3O2/c1-2-8-19(7-1)16-6-4-13(17-18-16)12-3-5-14-15(11-12)21-10-9-20-14/h3-6,11H,1-2,7-10H2
• InChIKey: CHHJMOIRNQTKTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(pyrrolidin-1-yl)pyridazine
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(pyrrolidin-1-yl)pyridazine
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyrrolidin-1-ylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4245157
• LogD (pH = 7.4): 2.430237
• Log P: 2.4303105
• 摩尔折射率: 81.7691 cm^3
• 极化性: 31.573545 Å^3
• 极化表面积: 47.48 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.72
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 2