{[3-(4-fluorophenyl)oxolan-3-yl]methyl}(methyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 691476
• 分子式: C17H20FNOS
• 平均质量: 305.4102032
• 单一同位素质量: 305.12496349
• SMILES: C1(c2ccc(cc2)F)(CN(Cc2sccc2)C)COCC1
• Canonical SMILES: CN(CC1(COCC1)c1ccc(cc1)F)Cc1cccs1
• InChI: InChI=1S/C17H20FNOS/c1-19(11-16-3-2-10-21-16)12-17(8-9-20-13-17)14-4-6-15(18)7-5-14/h2-7,10H,8-9,11-13H2,1H3
• InChIKey: LSBHSDZKPNDBSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)oxolan-3-yl]methyl}(methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: {[3-(4-fluorophenyl)oxolan-3-yl]methyl}(methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[3-(4-fluorophenyl)tetrahydro-3-furanyl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.30694205
• LogD (pH = 7.4): 1.7659113
• Log P: 3.6151564
• 摩尔折射率: 84.7386 cm^3
• 极化性: 32.525272 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: 3.15
• LOG S: -3.1
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5