3-chloro-6-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridazine

• ChemBase编号: 390210
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: c1(CN2CCCC2)c(ccc(c1)Oc1nnc(Cl)cc1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)Oc1ccc(nn1)Cl
• InChI: InChI=1S/C16H18ClN3O2/c1-21-14-5-4-13(22-16-7-6-15(17)18-19-16)10-12(14)11-20-8-2-3-9-20/h4-7,10H,2-3,8-9,11H2,1H3
• InChIKey: QANDPDUJBZENAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridazine
• IUPAC传统名: 3-chloro-6-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridazine
• 别名: 3-chloro-6-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3236569
• LogD (pH = 7.4): 2.0957036
• Log P: 2.884293
• 摩尔折射率: 88.7317 cm^3
• 极化性: 33.348152 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.6
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5