6-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N,N-dimethylpyridazin-3-amine

• ChemBase编号: 433606
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c12c(c3nnc(N(C)C)cc3)cc(cc1CC(O2)CN)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1ccc(nn1)N(C)C
• InChI: InChI=1S/C16H20N4O/c1-10-6-11-8-12(9-17)21-16(11)13(7-10)14-4-5-15(19-18-14)20(2)3/h4-7,12H,8-9,17H2,1-3H3
• InChIKey: QNGDRJITMUWNTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N,N-dimethylpyridazin-3-amine
• IUPAC传统名: 6-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N,N-dimethylpyridazin-3-amine
• 别名: 6-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]-N,N-dimethylpyridazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.799129
• LogD (pH = 7.4): 0.2895982
• Log P: 2.1698024
• 摩尔折射率: 85.7047 cm^3
• 极化性: 33.017536 Å^3
• 极化表面积: 64.27 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: 1
• Log P: 1.27
• LOG S: -1.35
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3