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

• ChemBase编号: 410022
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: O1c2c(CC(C1)Cc1nnc(N(C)C)cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(nn1)N(C)C
• InChI: InChI=1S/C17H21N3O2/c1-20(2)16-8-7-14(18-19-16)10-12-9-13-5-4-6-15(21-3)17(13)22-11-12/h4-8,12H,9-11H2,1-3H3
• InChIKey: VPFHRUZKXBEPLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.464369
• Log P: 2.464681
• 摩尔折射率: 88.0873 cm^3
• 极化性: 32.638603 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4405923

Provided by Chembridge

• Log P: 2.67
• LOG S: -3.66
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0