2-[3-(2-methoxyphenoxy)azetidin-1-yl]-5-[(methylsulfanyl)methyl]pyridine

• ChemBase编号: 388042
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: N1(c2ncc(cc2)CSC)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: CSCc1ccc(nc1)N1CC(C1)Oc1ccccc1OC
• InChI: InChI=1S/C17H20N2O2S/c1-20-15-5-3-4-6-16(15)21-14-10-19(11-14)17-8-7-13(9-18-17)12-22-2/h3-9,14H,10-12H2,1-2H3
• InChIKey: VGAUPSWTXVYYRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methoxyphenoxy)azetidin-1-yl]-5-[(methylsulfanyl)methyl]pyridine
• IUPAC传统名: 2-[3-(2-methoxyphenoxy)azetidin-1-yl]-5-[(methylsulfanyl)methyl]pyridine
• 别名: 2-[3-(2-methoxyphenoxy)-1-azetidinyl]-5-[(methylthio)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0566561
• LogD (pH = 7.4): 3.6830323
• Log P: 3.7037241
• 摩尔折射率: 90.8553 cm^3
• 极化性: 34.89498 Å^3
• 极化表面积: 34.59 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: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.46
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6