N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase编号: 726330
• 分子式: C15H20N6O4S
• 平均质量: 380.4221
• 单一同位素质量: 380.12667415
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)Cc1ccc(n2nnnc2)cc1)C
• Canonical SMILES: O=C(Cc1ccc(cc1)n1cnnn1)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N6O4S/c1-26(23,24)20-6-7-25-14(10-20)9-16-15(22)8-12-2-4-13(5-3-12)21-11-17-18-19-21/h2-5,11,14H,6-10H2,1H3,(H,16,22)
• InChIKey: UCMSSUWZHTUTDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.901852
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3530039
• LogD (pH = 7.4): -1.3530039
• Log P: -1.3530039
• 摩尔折射率: 95.6554 cm^3
• 极化性: 36.987892 Å^3
• 极化表面积: 119.31 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: 7
• 质子供体: 1
• Log P: -1.33
• LOG S: -2.15
• 极化表面积: 119.31 Å^2
• 可自由旋转的化学键: 5