3-(1H-imidazol-1-yl)-6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazine

• ChemBase编号: 843954
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1(c2nnc(CC3Cc4c(OC3)cc(cc4)OC)cc2)cncc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(nn1)n1cncc1
• InChI: InChI=1S/C18H18N4O2/c1-23-16-4-2-14-8-13(11-24-17(14)10-16)9-15-3-5-18(21-20-15)22-7-6-19-12-22/h2-7,10,12-13H,8-9,11H2,1H3
• InChIKey: HUDAGMQAVPLGJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-yl)-6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazine
• IUPAC传统名: 3-(imidazol-1-yl)-6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazine
• 别名: 3-(1H-imidazol-1-yl)-6-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.678457
• LogD (pH = 7.4): 2.0966063
• Log P: 2.1198015
• 摩尔折射率: 101.6071 cm^3
• 极化性: 34.238293 Å^3
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.7
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 4