4-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine

• ChemBase编号: 832563
• 分子式: C17H23N5O5
• 平均质量: 377.39502
• 单一同位素质量: 377.16991886
• SMILES: c1(n(nnn1)CCOC)C1CN(Cc2c(cc3c(c2)OCO3)OC)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)Cc1cc2OCOc2cc1OC
• InChI: InChI=1S/C17H23N5O5/c1-23-5-4-22-17(18-19-20-22)16-10-21(3-6-25-16)9-12-7-14-15(27-11-26-14)8-13(12)24-2/h7-8,16H,3-6,9-11H2,1-2H3
• InChIKey: PRIXGQJNZLVZCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine
• IUPAC传统名: 4-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholine
• 别名: 4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholine

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 0.15289697
• LogD (pH = 7.4): 0.49704278
• Log P: 0.50379056
• 摩尔折射率: 108.1103 cm^3
• 极化性: 36.918888 Å^3
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.15
• LOG S: -2.38
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 7