7-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine

• ChemBase编号: 665388
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c([nH]nc1)SCCNC1Cc2c(ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H20N4OS/c1-20-14-5-3-11-2-4-13(8-12(11)9-14)16-6-7-21-15-17-10-18-19-15/h3,5,9-10,13,16H,2,4,6-8H2,1H3,(H,17,18,19)
• InChIKey: RRCFKJRGLIQZTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
• IUPAC传统名: 7-methoxy-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
• 别名: (7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amine

理论计算性质

JChem

• Acid pKa: 7.218473
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34265193
• LogD (pH = 7.4): 0.78495604
• Log P: 0.9983732
• 摩尔折射率: 87.4909 cm^3
• 极化性: 33.125866 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -2.7
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6