2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 832837
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: n1c(noc1CN(C(=O)C[C@H]1NC(=S)N[C@@H](C1)C)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N5O2S/c1-3-9-24(17(25)11-15-10-13(2)20-19(27)21-15)12-16-22-18(23-26-16)14-7-5-4-6-8-14/h3-8,13,15H,1,9-12H2,2H3,(H2,20,21,27)/t13-,15+/m1/s1
• InChIKey: MDFQSPCBGUUSMC-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.20137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6012611
• LogD (pH = 7.4): 2.6012611
• Log P: 2.6012611
• 摩尔折射率: 119.4414 cm^3
• 极化性: 41.916405 Å^3
• 极化表面积: 83.29 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: 2
• Log P: 1.98
• LOG S: -3.7
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 7