N,N-dimethyl-2-{5-[morpholin-4-yl(phenyl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase编号: 788454
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(n(nnn1)CC(=O)N(C)C)C(N1CCOCC1)c1ccccc1
• Canonical SMILES: O=C(N(C)C)Cn1nnnc1C(c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C16H22N6O2/c1-20(2)14(23)12-22-16(17-18-19-22)15(13-6-4-3-5-7-13)21-8-10-24-11-9-21/h3-7,15H,8-12H2,1-2H3
• InChIKey: DIUZNHMUYGERKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{5-[morpholin-4-yl(phenyl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC传统名: N,N-dimethyl-2-{5-[morpholin-4-yl(phenyl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N,N-dimethyl-2-{5-[4-morpholinyl(phenyl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.18390909
• LogD (pH = 7.4): 0.20334321
• Log P: 0.2035967
• 摩尔折射率: 102.5369 cm^3
• 极化性: 34.282337 Å^3
• 极化表面积: 76.38 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: 6
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.07
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5