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

• ChemBase编号: 500321
• 分子式: C10H18N6O2S
• 平均质量: 286.35392
• 单一同位素质量: 286.12119485
• SMILES: c1(n(nnn1)C)SCCNC(=O)CC1NCCOC1
• Canonical SMILES: O=C(CC1COCCN1)NCCSc1nnnn1C
• InChI: InChI=1S/C10H18N6O2S/c1-16-10(13-14-15-16)19-5-3-12-9(17)6-8-7-18-4-2-11-8/h8,11H,2-7H2,1H3,(H,12,17)
• InChIKey: AYYCQOHGPAUTFJ-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-3-yl)acetamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(morpholin-3-yl)acetamide
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.142947
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2748544
• LogD (pH = 7.4): -1.5582868
• Log P: -0.9859139
• 摩尔折射率: 84.942 cm^3
• 极化性: 27.770714 Å^3
• 极化表面积: 93.96 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: 6
• 质子供体: 2
• Log P: -1.81
• LOG S: -1.05
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6