N,N-dimethyl-2-(4-{2-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]acetyl}morpholin-3-yl)acetamide

• ChemBase编号: 400968
• 分子式: C17H22N6O4
• 平均质量: 374.39438
• 单一同位素质量: 374.17025321
• SMILES: n1(nnnc1)c1cc(OCC(=O)N2C(CC(=O)N(C)C)COCC2)ccc1
• Canonical SMILES: O=C(N(C)C)CC1COCCN1C(=O)COc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C17H22N6O4/c1-21(2)16(24)9-14-10-26-7-6-22(14)17(25)11-27-15-5-3-4-13(8-15)23-12-18-19-20-23/h3-5,8,12,14H,6-7,9-11H2,1-2H3
• InChIKey: TYKPCAHZYUOODC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.508287
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.8319362
• LogD (pH = 7.4): -0.8319361
• Log P: -0.8319361
• 摩尔折射率: 98.3006 cm^3
• 极化性: 37.21806 Å^3
• 极化表面积: 102.68 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: 7
• 质子供体: 0
• Log P: -0.87
• LOG S: -2.5
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 6