3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(1H-imidazol-1-yl)pyridazine

• ChemBase编号: 348170
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: n1(c2nnc(CC3Cc4c(OC3)cccc4)cc2)cncc1
• Canonical SMILES: c1ccc2c(c1)CC(CO2)Cc1ccc(nn1)n1cncc1
• InChI: InChI=1S/C17H16N4O/c1-2-4-16-14(3-1)9-13(11-22-16)10-15-5-6-17(20-19-15)21-8-7-18-12-21/h1-8,12-13H,9-11H2
• InChIKey: RDWXSDJMFKWBJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(1H-imidazol-1-yl)pyridazine
• IUPAC传统名: 3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(imidazol-1-yl)pyridazine
• 别名: 3-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-(1H-imidazol-1-yl)pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8361282
• LogD (pH = 7.4): 2.2542775
• Log P: 2.2774727
• 摩尔折射率: 95.1439 cm^3
• 极化性: 31.715542 Å^3
• 极化表面积: 52.83 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: 1.55
• LOG S: -2.66
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3