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

• ChemBase编号: 489553
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(n(nnn1)CCOC)C1CN(Cc2c(c(cc(c2)C)C)OC)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)Cc1cc(C)cc(c1OC)C
• InChI: InChI=1S/C18H27N5O3/c1-13-9-14(2)17(25-4)15(10-13)11-22-5-8-26-16(12-22)18-19-20-21-23(18)6-7-24-3/h9-10,16H,5-8,11-12H2,1-4H3
• InChIKey: LSSISNXHRUMVBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.93975884
• LogD (pH = 7.4): 1.864221
• Log P: 1.9073999
• 摩尔折射率: 112.4258 cm^3
• 极化性: 37.891983 Å^3
• 极化表面积: 74.53 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: 7
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.86
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 7