2-methoxy-5-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]pyridine

• ChemBase编号: 844400
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(Oc2cnc(cc2)OC)c(ccc(c1)CN1CCCC1)OC
• Canonical SMILES: COc1ccc(cn1)Oc1cc(ccc1OC)CN1CCCC1
• InChI: InChI=1S/C18H22N2O3/c1-21-16-7-5-14(13-20-9-3-4-10-20)11-17(16)23-15-6-8-18(22-2)19-12-15/h5-8,11-12H,3-4,9-10,13H2,1-2H3
• InChIKey: OBTXZVLFXVCVFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]pyridine
• IUPAC传统名: 2-methoxy-5-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]pyridine
• 别名: 2-methoxy-5-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06401649
• LogD (pH = 7.4): 1.8256043
• Log P: 2.8821697
• 摩尔折射率: 89.4655 cm^3
• 极化性: 34.79788 Å^3
• 极化表面积: 43.82 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: 1.93
• LOG S: -2.13
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6