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

• ChemBase编号: 391914
• 分子式: C15H21N7O2S
• 平均质量: 363.43794
• 单一同位素质量: 363.14774395
• SMILES: c1(n(nnn1)C)SCCNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C15H21N7O2S/c1-21-15(18-19-20-21)25-10-5-17-14(23)13(12-3-2-4-16-11-12)22-6-8-24-9-7-22/h2-4,11,13H,5-10H2,1H3,(H,17,23)
• InChIKey: UDJSORCVZYLZOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.637653
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.23715994
• LogD (pH = 7.4): -0.18164091
• Log P: -0.18088877
• 摩尔折射率: 108.0681 cm^3
• 极化性: 36.419834 Å^3
• 极化表面积: 98.06 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: 1
• Log P: -0.43
• LOG S: -1.49
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 7