1-(2-methoxyethyl)-2-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-1H-imidazole

• ChemBase编号: 750107
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(n(ccn1)CCOC)CN1CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COCCn1ccnc1CN1CC(C1)Oc1cccc(c1)OC
• InChI: InChI=1S/C17H23N3O3/c1-21-9-8-20-7-6-18-17(20)13-19-11-16(12-19)23-15-5-3-4-14(10-15)22-2/h3-7,10,16H,8-9,11-13H2,1-2H3
• InChIKey: ONKPLMALPNSKKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-2-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-1H-imidazole
• IUPAC传统名: 1-(2-methoxyethyl)-2-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}imidazole
• 别名: 1-(2-methoxyethyl)-2-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-1H-imidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8551349
• LogD (pH = 7.4): 1.4028267
• Log P: 1.42066
• 摩尔折射率: 87.5393 cm^3
• 极化性: 34.233467 Å^3
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -1.72
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 8