N-({1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide

• ChemBase编号: 410650
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(Cc2c(ccc(c2)C)C)CC(CNC(=O)C=C(C)C)CC1
• Canonical SMILES: CC(=CC(=O)NCC1CCN(C1)Cc1cc(C)ccc1C)C
• InChI: InChI=1S/C19H28N2O/c1-14(2)9-19(22)20-11-17-7-8-21(12-17)13-18-10-15(3)5-6-16(18)4/h5-6,9-10,17H,7-8,11-13H2,1-4H3,(H,20,22)
• InChIKey: RVWDJJGXVFPBDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide
• IUPAC传统名: N-({1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide
• 别名: N-{[1-(2,5-dimethylbenzyl)pyrrolidin-3-yl]methyl}-3-methylbut-2-enamide

理论计算性质

JChem

• Acid pKa: 16.319202
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.051554486
• LogD (pH = 7.4): 1.395876
• Log P: 3.4153879
• 摩尔折射率: 94.2301 cm^3
• 极化性: 35.90328 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.11
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5