4-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)benzonitrile

• ChemBase编号: 616152
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: c1(cc(no1)CN(Cc1ccc(C#N)cc1)C)C1CC1
• Canonical SMILES: N#Cc1ccc(cc1)CN(Cc1noc(c1)C1CC1)C
• InChI: InChI=1S/C16H17N3O/c1-19(10-13-4-2-12(9-17)3-5-13)11-15-8-16(20-18-15)14-6-7-14/h2-5,8,14H,6-7,10-11H2,1H3
• InChIKey: BRPKIOLOZQYWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)benzonitrile
• IUPAC传统名: 4-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)benzonitrile
• 别名: 4-{[[(5-cyclopropylisoxazol-3-yl)methyl](methyl)amino]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.446318
• LogD (pH = 7.4): 2.502626
• Log P: 2.56456
• 摩尔折射率: 78.1978 cm^3
• 极化性: 29.495 Å^3
• 极化表面积: 53.06 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.29
• 极化表面积: 53.06 Å^2
• 可自由旋转的化学键: 5