N-methyl-3-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 761977
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: c1(n(nnn1)C)SCCC(=O)N(Cc1nc(no1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)CCSc1nnnn1C)C
• InChI: InChI=1S/C16H19N7O2S/c1-11-5-4-6-12(9-11)15-17-13(25-19-15)10-22(2)14(24)7-8-26-16-18-20-21-23(16)3/h4-6,9H,7-8,10H2,1-3H3
• InChIKey: GYELJTZSTDBLKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5094595
• LogD (pH = 7.4): 2.5094595
• Log P: 2.5094595
• 摩尔折射率: 123.2236 cm^3
• 极化性: 37.44711 Å^3
• 极化表面积: 102.83 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: 7
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.21
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 7