(3E)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)hex-3-enamide

• ChemBase编号: 339526
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N(C(=O)C/C=C/CC)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CC/C=C/CC(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C17H24N2O2/c1-2-3-4-10-17(20)19(14-16-9-7-12-21-16)13-15-8-5-6-11-18-15/h3-6,8,11,16H,2,7,9-10,12-14H2,1H3/b4-3+
• InChIKey: VQYKGRRIEJIWDT-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)hex-3-enamide
• IUPAC传统名: (3E)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)hex-3-enamide
• 别名: (3E)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)hex-3-enamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.078561
• LogD (pH = 7.4): 2.096018
• Log P: 2.0962455
• 摩尔折射率: 83.994 cm^3
• 极化性: 32.45457 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -1.89
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7