methyl({[4-(methylsulfanyl)phenyl]methyl})(oxan-2-ylmethyl)amine

• ChemBase编号: 839029
• 分子式: C15H23NOS
• 平均质量: 265.41422
• 单一同位素质量: 265.15003536
• SMILES: N(Cc1ccc(SC)cc1)(CC1OCCCC1)C
• Canonical SMILES: CSc1ccc(cc1)CN(CC1CCCCO1)C
• InChI: InChI=1S/C15H23NOS/c1-16(12-14-5-3-4-10-17-14)11-13-6-8-15(18-2)9-7-13/h6-9,14H,3-5,10-12H2,1-2H3
• InChIKey: OMQAFWHSPRMESA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(methylsulfanyl)phenyl]methyl})(oxan-2-ylmethyl)amine
• IUPAC传统名: methyl({[4-(methylsulfanyl)phenyl]methyl})(oxan-2-ylmethyl)amine
• 别名: N-methyl-1-[4-(methylthio)phenyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5042699
• LogD (pH = 7.4): 2.2496297
• Log P: 3.4060173
• 摩尔折射率: 80.2153 cm^3
• 极化性: 31.45232 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.77
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5