{[3-(3-fluorophenyl)oxolan-3-yl]methyl}[(2-methyl-1H-indol-5-yl)methyl]amine

• ChemBase编号: 504893
• 分子式: C21H23FN2O
• 平均质量: 338.4185232
• 单一同位素质量: 338.17944159
• SMILES: [nH]1c(cc2c1ccc(c2)CNCC1(c2cc(F)ccc2)COCC1)C
• Canonical SMILES: Fc1cccc(c1)C1(CNCc2ccc3c(c2)cc([nH]3)C)COCC1
• InChI: InChI=1S/C21H23FN2O/c1-15-9-17-10-16(5-6-20(17)24-15)12-23-13-21(7-8-25-14-21)18-3-2-4-19(22)11-18/h2-6,9-11,23-24H,7-8,12-14H2,1H3
• InChIKey: NPWZAWNPIMGBGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)oxolan-3-yl]methyl}[(2-methyl-1H-indol-5-yl)methyl]amine
• IUPAC传统名: {[3-(3-fluorophenyl)oxolan-3-yl]methyl}[(2-methyl-1H-indol-5-yl)methyl]amine
• 别名: 1-[3-(3-fluorophenyl)tetrahydro-3-furanyl]-N-[(2-methyl-1H-indol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.587666
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.41828272
• LogD (pH = 7.4): 1.3383493
• Log P: 3.6175504
• 摩尔折射率: 98.7902 cm^3
• 极化性: 39.008606 Å^3
• 极化表面积: 37.05 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: 2
• Log P: 3.52
• LOG S: -3.67
• 极化表面积: 37.05 Å^2
• 可自由旋转的化学键: 5