1-[2-(3-methoxyphenyl)azetidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 512247
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c(noc1CCC(=O)N1C(CC1)c1cc(OC)ccc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-26-17-9-5-8-16(14-17)18-12-13-24(18)20(25)11-10-19-22-21(23-27-19)15-6-3-2-4-7-15/h2-9,14,18H,10-13H2,1H3
• InChIKey: LOSHYGDJYDMZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)azetidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)azetidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 5-{3-[2-(3-methoxyphenyl)-1-azetidinyl]-3-oxopropyl}-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3214734
• LogD (pH = 7.4): 3.3214734
• Log P: 3.3214734
• 摩尔折射率: 112.6772 cm^3
• 极化性: 39.350224 Å^3
• 极化表面积: 68.46 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: 3.55
• LOG S: -4.88
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6