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

• ChemBase编号: 669395
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1(nnnc1)c1ccc(OCC(=O)N2CC(C2)Oc2c(C)cccc2)cc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)COc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H19N5O3/c1-14-4-2-3-5-18(14)27-17-10-23(11-17)19(25)12-26-16-8-6-15(7-9-16)24-13-20-21-22-24/h2-9,13,17H,10-12H2,1H3
• InChIKey: DTEVCMFUENANEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.537558
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0171049
• LogD (pH = 7.4): 2.0171049
• Log P: 2.0171049
• 摩尔折射率: 100.4509 cm^3
• 极化性: 38.07124 Å^3
• 极化表面积: 82.37 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: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.31
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6