{[3-(4-fluorophenyl)oxolan-3-yl]methyl}(methyl)[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 778888
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(CC1(c2ccc(cc2)F)COCC1)C
• Canonical SMILES: CN(CC1(COCC1)c1ccc(cc1)F)Cc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C21H24FN3O/c1-15-3-8-18-19(11-15)24-20(23-18)12-25(2)13-21(9-10-26-14-21)16-4-6-17(22)7-5-16/h3-8,11H,9-10,12-14H2,1-2H3,(H,23,24)
• InChIKey: INQLKLBSWAVADH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)oxolan-3-yl]methyl}(methyl)[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)oxolan-3-yl]methyl}(methyl)[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-[3-(4-fluorophenyl)tetrahydro-3-furanyl]-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.751063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2471542
• LogD (pH = 7.4): 2.9817932
• Log P: 3.575121
• 摩尔折射率: 101.1274 cm^3
• 极化性: 39.95316 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.69
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5