3-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridazine

• ChemBase编号: 418193
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1nc(ccc1Oc1c(cc(CN2CCCC2)cc1)OCC)C
• Canonical SMILES: CCOc1cc(ccc1Oc1ccc(nn1)C)CN1CCCC1
• InChI: InChI=1S/C18H23N3O2/c1-3-22-17-12-15(13-21-10-4-5-11-21)7-8-16(17)23-18-9-6-14(2)19-20-18/h6-9,12H,3-5,10-11,13H2,1-2H3
• InChIKey: DNHDEKIUKXPVMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridazine
• IUPAC传统名: 3-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridazine
• 别名: 3-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.292884
• LogD (pH = 7.4): 1.4649483
• Log P: 2.5482492
• 摩尔折射率: 92.2057 cm^3
• 极化性: 35.001236 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.05
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6