4-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}benzonitrile

• ChemBase编号: 564993
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: N(Cc1occc1)(C(C(C)C)C)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C18H22N2O/c1-14(2)15(3)20(13-18-5-4-10-21-18)12-17-8-6-16(11-19)7-9-17/h4-10,14-15H,12-13H2,1-3H3
• InChIKey: LSJAKNYXSVJFMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}benzonitrile
• IUPAC传统名: 4-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}benzonitrile
• 别名: 4-{[(1,2-dimethylpropyl)(2-furylmethyl)amino]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0605433
• LogD (pH = 7.4): 2.6916687
• Log P: 4.2163367
• 摩尔折射率: 85.4888 cm^3
• 极化性: 33.04643 Å^3
• 极化表面积: 40.17 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: 4.12
• LOG S: -4.03
• 极化表面积: 40.17 Å^2
• 可自由旋转的化学键: 6