3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(pyrrolidin-1-yl)pyridazine

• ChemBase编号: 514338
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: N1(c2cc(nnc2)CC2Cc3c(OC2)cccc3)CCCC1
• Canonical SMILES: C1CCN(C1)c1cnnc(c1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O/c1-2-6-18-15(5-1)9-14(13-22-18)10-16-11-17(12-19-20-16)21-7-3-4-8-21/h1-2,5-6,11-12,14H,3-4,7-10,13H2
• InChIKey: CDBPPPGACCFQHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(pyrrolidin-1-yl)pyridazine
• IUPAC传统名: 3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(pyrrolidin-1-yl)pyridazine
• 别名: 3-(3,4-dihydro-2H-chromen-3-ylmethyl)-5-pyrrolidin-1-ylpyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0035894
• LogD (pH = 7.4): 2.3085284
• Log P: 2.433692
• 摩尔折射率: 88.8516 cm^3
• 极化性: 33.07024 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: 2.56
• LOG S: -3.54
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3