1-[3-(2-methoxyphenoxy)azetidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 422991
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C17H21N3O3/c1-13-18-8-10-19(13)9-7-17(21)20-11-14(12-20)23-16-6-4-3-5-15(16)22-2/h3-6,8,10,14H,7,9,11-12H2,1-2H3
• InChIKey: CSVZLKHGOCSQTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: 1-{3-[3-(2-methoxyphenoxy)-1-azetidinyl]-3-oxopropyl}-2-methyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08092735
• LogD (pH = 7.4): 0.6878283
• Log P: 0.93154263
• 摩尔折射率: 85.4664 cm^3
• 极化性: 33.239918 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.18
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6