3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(pyrrolidin-1-yl)pyridazine

• ChemBase编号: 840840
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: n1c(N2CCCC2)ccc(n1)CC1Cc2c(OC1)cccc2
• Canonical SMILES: C1CCN(C1)c1ccc(nn1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O/c1-2-6-17-15(5-1)11-14(13-22-17)12-16-7-8-18(20-19-16)21-9-3-4-10-21/h1-2,5-8,14H,3-4,9-13H2
• InChIKey: PXYIZOORIPDVSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(pyrrolidin-1-yl)pyridazine
• IUPAC传统名: 3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(pyrrolidin-1-yl)pyridazine
• 别名: 3-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-pyrrolidin-1-ylpyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0072253
• LogD (pH = 7.4): 3.0278797
• Log P: 3.0281496
• 摩尔折射率: 89.1651 cm^3
• 极化性: 33.073826 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: 2.94
• LOG S: -3.87
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3