(3E)-N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)hex-3-enamide

• ChemBase编号: 765730
• 分子式: C16H25NO2
• 平均质量: 263.3752
• 单一同位素质量: 263.18852905
• SMILES: N(C(=O)C/C=C/CC)(C(C(C)C)C)Cc1occc1
• Canonical SMILES: CC/C=C/CC(=O)N(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C16H25NO2/c1-5-6-7-10-16(18)17(14(4)13(2)3)12-15-9-8-11-19-15/h6-9,11,13-14H,5,10,12H2,1-4H3/b7-6+
• InChIKey: DNLATLZRJJRIDC-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)hex-3-enamide
• IUPAC传统名: (3E)-N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)hex-3-enamide
• 别名: (3E)-N-(1,2-dimethylpropyl)-N-(2-furylmethyl)hex-3-enamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.5349815
• LogD (pH = 7.4): 3.534982
• Log P: 3.534982
• 摩尔折射率: 78.9723 cm^3
• 极化性: 30.25473 Å^3
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.32
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 7