1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(pyridin-2-ylsulfanyl)propan-1-one

• ChemBase编号: 366715
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: N1(C(=O)C(Sc2ncccc2)C)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(C(Sc1ccccn1)C)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C18H20N2O2S/c1-13-7-3-4-8-16(13)22-15-11-20(12-15)18(21)14(2)23-17-9-5-6-10-19-17/h3-10,14-15H,11-12H2,1-2H3
• InChIKey: PGOBYFUQWQAHSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(pyridin-2-ylsulfanyl)propan-1-one
• IUPAC传统名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(pyridin-2-ylsulfanyl)propan-1-one
• 别名: 2-({1-methyl-2-[3-(2-methylphenoxy)-1-azetidinyl]-2-oxoethyl}thio)pyridine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.02
• LOG S: -4.17
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): 3.3971913
• LogD (pH = 7.4): 3.3997517
• Log P: 3.3997843
• 摩尔折射率: 92.6098 cm^3
• 极化性: 36.05611 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0