6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N,N-dimethylpyridazin-3-amine

• ChemBase编号: 530074
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: n1c(N(C)C)ccc(n1)CC1Cc2c(OC1)cccc2
• Canonical SMILES: CN(c1ccc(nn1)CC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C16H19N3O/c1-19(2)16-8-7-14(17-18-16)10-12-9-13-5-3-4-6-15(13)20-11-12/h3-8,12H,9-11H2,1-2H3
• InChIKey: MUAKVSHJTDVPGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N,N-dimethylpyridazin-3-amine
• IUPAC传统名: 6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N,N-dimethylpyridazin-3-amine
• 别名: 6-(3,4-dihydro-2H-chromen-3-ylmethyl)-N,N-dimethylpyridazin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5982637
• LogD (pH = 7.4): 2.6220405
• Log P: 2.6223521
• 摩尔折射率: 81.6241 cm^3
• 极化性: 30.119043 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.6
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3