N-ethyl-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

• ChemBase编号: 573174
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N(C/C=C/c2ccccc2)CC)cc1
• Canonical SMILES: CCN(C(=O)Cc1ccc(cc1)n1nnnc1C)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-3-25(15-7-10-18-8-5-4-6-9-18)21(27)16-19-11-13-20(14-12-19)26-17(2)22-23-24-26/h4-14H,3,15-16H2,1-2H3/b10-7+
• InChIKey: LVAWGRRCTRZDEJ-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• IUPAC传统名: N-ethyl-2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• 别名: N-ethyl-2-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.103089
• LogD (pH = 7.4): 3.1030893
• Log P: 3.1030893
• 摩尔折射率: 110.0366 cm^3
• 极化性: 40.951252 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: 2.78
• LOG S: -4.21
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7