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

• ChemBase编号: 855994
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: O1c2c(CC(C1)Cc1nnc(NCC)cc1)cccc2OC
• Canonical SMILES: CCNc1ccc(nn1)CC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C17H21N3O2/c1-3-18-16-8-7-14(19-20-16)10-12-9-13-5-4-6-15(21-2)17(13)22-11-12/h4-8,12H,3,9-11H2,1-2H3,(H,18,20)
• InChIKey: LYNHEKSMYQPHJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1604538
• LogD (pH = 7.4): 2.185889
• Log P: 2.186223
• 摩尔折射率: 88.6011 cm^3
• 极化性: 32.639 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.62
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 5