{[3-(3-fluorophenyl)oxolan-3-yl]methyl}[(3-methoxyphenyl)methyl]amine

• ChemBase编号: 832952
• 分子式: C19H22FNO2
• 平均质量: 315.3818832
• 单一同位素质量: 315.16345717
• SMILES: C1(c2cc(F)ccc2)(COCC1)CNCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNCC1(COCC1)c1cccc(c1)F
• InChI: InChI=1S/C19H22FNO2/c1-22-18-7-2-4-15(10-18)12-21-13-19(8-9-23-14-19)16-5-3-6-17(20)11-16/h2-7,10-11,21H,8-9,12-14H2,1H3
• InChIKey: LIYWPAYYXHZRCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)oxolan-3-yl]methyl}[(3-methoxyphenyl)methyl]amine
• IUPAC传统名: {[3-(3-fluorophenyl)oxolan-3-yl]methyl}[(3-methoxyphenyl)methyl]amine
• 别名: 1-[3-(3-fluorophenyl)tetrahydro-3-furanyl]-N-(3-methoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.019176042
• LogD (pH = 7.4): 1.0320731
• Log P: 3.1615558
• 摩尔折射率: 89.0172 cm^3
• 极化性: 34.54339 Å^3
• 极化表面积: 30.49 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: 1
• Log P: 2.95
• LOG S: -3.01
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 6