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

• ChemBase编号: 538255
• 分子式: C17H19NO2S
• 平均质量: 301.40326
• 单一同位素质量: 301.11364985
• SMILES: N1(C(=O)CCc2cscc2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)CCc1ccsc1
• InChI: InChI=1S/C17H19NO2S/c1-13-4-2-3-5-16(13)20-15-10-18(11-15)17(19)7-6-14-8-9-21-12-14/h2-5,8-9,12,15H,6-7,10-11H2,1H3
• InChIKey: UNCPCRTYEAULEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: 3-(2-methylphenoxy)-1-[3-(3-thienyl)propanoyl]azetidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5221274
• LogD (pH = 7.4): 3.5221274
• Log P: 3.5221274
• 摩尔折射率: 83.9826 cm^3
• 极化性: 32.541637 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.28
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5