methyl[(3-phenyloxolan-3-yl)methyl]{[3-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 500211
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: n1(nccc1)c1cc(CN(CC2(c3ccccc3)COCC2)C)ccc1
• Canonical SMILES: CN(CC1(COCC1)c1ccccc1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H25N3O/c1-24(16-19-7-5-10-21(15-19)25-13-6-12-23-25)17-22(11-14-26-18-22)20-8-3-2-4-9-20/h2-10,12-13,15H,11,14,16-18H2,1H3
• InChIKey: AFRHSVYRYZQTEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-phenyloxolan-3-yl)methyl]{[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: methyl[(3-phenyloxolan-3-yl)methyl]{[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-methyl-1-(3-phenyltetrahydrofuran-3-yl)-N-[3-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24340901
• LogD (pH = 7.4): 1.4726537
• Log P: 3.6453915
• 摩尔折射率: 105.994 cm^3
• 极化性: 41.347366 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 3.69
• LOG S: -3.88
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6