1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one

• ChemBase编号: 617238
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: N1(C(=O)Cc2nnn[nH]2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)Cc1nnn[nH]1
• InChI: InChI=1S/C14H17N5O2/c1-2-10-5-3-4-6-12(10)21-11-8-19(9-11)14(20)7-13-15-17-18-16-13/h3-6,11H,2,7-9H2,1H3,(H,15,16,17,18)
• InChIKey: UNKXOYUBRNQOGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)ethanone
• 别名: 5-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 4.2503114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25824142
• LogD (pH = 7.4): -0.22462541
• Log P: 1.3750201
• 摩尔折射率: 78.6146 cm^3
• 极化性: 29.002628 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.17
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5