2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 487134
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N(Cc2sc(cc2)C)CC=C)cc1
• Canonical SMILES: C=CCN(C(=O)Cc1ccc(cc1)n1nnnc1C)Cc1ccc(s1)C
• InChI: InChI=1S/C19H21N5OS/c1-4-11-23(13-18-10-5-14(2)26-18)19(25)12-16-6-8-17(9-7-16)24-15(3)20-21-22-24/h4-10H,1,11-13H2,2-3H3
• InChIKey: XLZSUXMRODYHNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4263575
• LogD (pH = 7.4): 3.4263577
• Log P: 3.4263577
• 摩尔折射率: 106.0783 cm^3
• 极化性: 39.43864 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.2
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7