N-(furan-2-ylmethyl)-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-(3-methylbutan-2-yl)acetamide

• ChemBase编号: 591546
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N(C(C(C)C)C)Cc2occc2)cc1
• Canonical SMILES: CC(C(N(C(=O)Cc1ccc(cc1)n1nnnc1C)Cc1ccco1)C)C
• InChI: InChI=1S/C20H25N5O2/c1-14(2)15(3)24(13-19-6-5-11-27-19)20(26)12-17-7-9-18(10-8-17)25-16(4)21-22-23-25/h5-11,14-15H,12-13H2,1-4H3
• InChIKey: GLVRKIBHRXBSMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-(3-methylbutan-2-yl)acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-N-(3-methylbutan-2-yl)acetamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-2-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8574903
• LogD (pH = 7.4): 2.8574905
• Log P: 2.8574905
• 摩尔折射率: 105.5233 cm^3
• 极化性: 39.814854 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.02
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7