3-(5-methylthiophen-2-yl)-N,N-bis(prop-2-en-1-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 555830
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: n1(nnnc1)c1cc(C(=O)N(CC=C)CC=C)cc(c2sc(cc2)C)c1
• Canonical SMILES: C=CCN(C(=O)c1cc(cc(c1)n1cnnn1)c1ccc(s1)C)CC=C
• InChI: InChI=1S/C19H19N5OS/c1-4-8-23(9-5-2)19(25)16-10-15(18-7-6-14(3)26-18)11-17(12-16)24-13-20-21-22-24/h4-7,10-13H,1-2,8-9H2,3H3
• InChIKey: AGJGJFPLLYGMOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylthiophen-2-yl)-N,N-bis(prop-2-en-1-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 3-(5-methylthiophen-2-yl)-N,N-bis(prop-2-en-1-yl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N,N-diallyl-3-(5-methyl-2-thienyl)-5-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8413963
• LogD (pH = 7.4): 3.8413963
• Log P: 3.8413963
• 摩尔折射率: 107.2725 cm^3
• 极化性: 40.420708 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: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -5.0
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7