N-(butan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 664883
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: C(=O)(N(Cc1c(ccs1)C)C(CC)C)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CCC(N(C(=O)c1ccccc1c1nnn[nH]1)Cc1sccc1C)C
• InChI: InChI=1S/C18H21N5OS/c1-4-13(3)23(11-16-12(2)9-10-25-16)18(24)15-8-6-5-7-14(15)17-19-21-22-20-17/h5-10,13H,4,11H2,1-3H3,(H,19,20,21,22)
• InChIKey: TYBXGJHWUYCMOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[(3-methylthiophen-2-yl)methyl]-N-(sec-butyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-(sec-butyl)-N-[(3-methyl-2-thienyl)methyl]-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.133047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8089175
• LogD (pH = 7.4): 2.396003
• Log P: 3.9984796
• 摩尔折射率: 112.5271 cm^3
• 极化性: 37.71615 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.45
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6