[3-(methylsulfanyl)propyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 567989
• 分子式: C14H23NOS2
• 平均质量: 285.46852
• 单一同位素质量: 285.12210636
• SMILES: c1(cscc1)CN(CC1OCCC1)CCCSC
• Canonical SMILES: CSCCCN(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C14H23NOS2/c1-17-8-3-6-15(10-13-5-9-18-12-13)11-14-4-2-7-16-14/h5,9,12,14H,2-4,6-8,10-11H2,1H3
• InChIKey: FQCGSQQYHXKDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(methylsulfanyl)propyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [3-(methylsulfanyl)propyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 3-(methylthio)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.086274594
• LogD (pH = 7.4): 1.7871841
• Log P: 3.1219099
• 摩尔折射率: 81.7985 cm^3
• 极化性: 31.93803 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.29
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 8