3-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 820689
• 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(Cc1c(C)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CCSc1nnnn1C)Cc1ccccc1C
• InChI: InChI=1S/C16H21N5OS/c1-4-10-21(12-14-8-6-5-7-13(14)2)15(22)9-11-23-16-17-18-19-20(16)3/h4-8H,1,9-12H2,2-3H3
• InChIKey: PQGADVYWQOMWCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8859508
• LogD (pH = 7.4): 2.8859508
• Log P: 2.8859508
• 摩尔折射率: 107.0321 cm^3
• 极化性: 35.447502 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: 2.78
• LOG S: -3.99
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 8