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

• ChemBase编号: 372700
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(n(nnn1)C)SCCC(=O)N(C/C=C/c1ccccc1)CC
• Canonical SMILES: CCN(C(=O)CCSc1nnnn1C)C/C=C/c1ccccc1
• InChI: InChI=1S/C16H21N5OS/c1-3-21(12-7-10-14-8-5-4-6-9-14)15(22)11-13-23-16-17-18-19-20(16)2/h4-10H,3,11-13H2,1-2H3/b10-7+
• InChIKey: KZQRVEUSRRIWJT-JXMROGBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6080031
• LogD (pH = 7.4): 2.6080031
• Log P: 2.6080031
• 摩尔折射率: 107.8954 cm^3
• 极化性: 35.598858 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.96
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 8