N-cycloheptyl-3-[methyl(2-methylprop-2-en-1-yl)amino]propanamide

• ChemBase编号: 673674
• 分子式: C15H28N2O
• 平均质量: 252.39562
• 单一同位素质量: 252.22016353
• SMILES: C(=O)(CCN(CC(=C)C)C)NC1CCCCCC1
• Canonical SMILES: CN(CC(=C)C)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C15H28N2O/c1-13(2)12-17(3)11-10-15(18)16-14-8-6-4-5-7-9-14/h14H,1,4-12H2,2-3H3,(H,16,18)
• InChIKey: ZXAIAVBYEYTXJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-3-[methyl(2-methylprop-2-en-1-yl)amino]propanamide
• IUPAC传统名: N-cycloheptyl-3-[methyl(2-methylprop-2-en-1-yl)amino]propanamide
• 别名: N-cycloheptyl-3-[methyl(2-methylprop-2-en-1-yl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 16.316689
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.691902
• LogD (pH = 7.4): 0.869985
• Log P: 2.5403492
• 摩尔折射率: 76.5509 cm^3
• 极化性: 30.13216 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.88
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6