1-[3-(3-ethylphenoxy)azetidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 843066
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CC(C2)Oc2cc(ccc2)CC)cc1
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H21N5O2/c1-2-15-4-3-5-18(10-15)27-19-12-24(13-19)20(26)11-16-6-8-17(9-7-16)25-14-21-22-23-25/h3-10,14,19H,2,11-13H2,1H3
• InChIKey: CXBMMBUBIPNNCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-ethylphenoxy)azetidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(3-ethylphenoxy)azetidin-1-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: 1-(4-{2-[3-(3-ethylphenoxy)-1-azetidinyl]-2-oxoethyl}phenyl)-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7791097
• LogD (pH = 7.4): 2.7791097
• Log P: 2.7791097
• 摩尔折射率: 103.8117 cm^3
• 极化性: 39.219223 Å^3
• 极化表面积: 73.14 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: 2.59
• LOG S: -4.06
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6