1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 732117
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C18H26N6O3/c1-13(2)22(3)11-17-19-20-21-24(17)12-18(25)23-9-14(10-23)27-16-8-6-5-7-15(16)26-4/h5-8,13-14H,9-12H2,1-4H3
• InChIKey: JWGZZJNYUPJTFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethanone
• 别名: N-[(1-{2-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]-N-methylpropan-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.42132056
• LogD (pH = 7.4): 0.58031666
• Log P: 0.6336712
• 摩尔折射率: 112.9885 cm^3
• 极化性: 38.646694 Å^3
• 极化表面积: 85.61 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: 7
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.72
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 8