3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-methylpyridazine

• ChemBase编号: 385069
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: O1c2c(CC(C1)Cc1nnc(cc1)C)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(nn1)C
• InChI: InChI=1S/C16H18N2O2/c1-11-6-7-14(18-17-11)9-12-8-13-4-3-5-15(19-2)16(13)20-10-12/h3-7,12H,8-10H2,1-2H3
• InChIKey: MDIWSWKYWWVIRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-methylpyridazine
• IUPAC传统名: 3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-methylpyridazine
• 别名: 3-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8878734
• LogD (pH = 7.4): 1.8934778
• Log P: 1.8935497
• 摩尔折射率: 77.9367 cm^3
• 极化性: 29.580227 Å^3
• 极化表面积: 44.24 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: 2.07
• LOG S: -2.94
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 3