4-[2-(methylsulfanyl)propyl]-1-[(4-phenyloxan-4-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 541196
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1n(cc(n1)CC(SC)C)CC1(c2ccccc2)CCOCC1
• Canonical SMILES: CSC(Cc1nnn(c1)CC1(CCOCC1)c1ccccc1)C
• InChI: InChI=1S/C18H25N3OS/c1-15(23-2)12-17-13-21(20-19-17)14-18(8-10-22-11-9-18)16-6-4-3-5-7-16/h3-7,13,15H,8-12,14H2,1-2H3
• InChIKey: RUFPAUCKMCTJFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(methylsulfanyl)propyl]-1-[(4-phenyloxan-4-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-[2-(methylsulfanyl)propyl]-1-[(4-phenyloxan-4-yl)methyl]-1,2,3-triazole
• 别名: 4-[2-(methylthio)propyl]-1-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.456128
• LogD (pH = 7.4): 3.4561322
• Log P: 3.4561322
• 摩尔折射率: 107.2457 cm^3
• 极化性: 37.055794 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.14
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6