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

• ChemBase编号: 822031
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: N1(C(=O)CCn2nnnc2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C15H19N5O2/c1-2-12-4-3-5-13(8-12)22-14-9-19(10-14)15(21)6-7-20-11-16-17-18-20/h3-5,8,11,14H,2,6-7,9-10H2,1H3
• InChIKey: NWYWBTMBIOMMBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.198399
• LogD (pH = 7.4): 1.1983991
• Log P: 1.1983991
• 摩尔折射率: 93.8298 cm^3
• 极化性: 30.835175 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: 1.51
• LOG S: -2.69
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6