(2S)-2-[({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]propanamide

• ChemBase编号: 777351
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)([C@@H](NCc1cc(c(OCC(=C)C)cc1)OCC)C)N
• Canonical SMILES: CCOc1cc(CN[C@H](C(=O)N)C)ccc1OCC(=C)C
• InChI: InChI=1S/C16H24N2O3/c1-5-20-15-8-13(9-18-12(4)16(17)19)6-7-14(15)21-10-11(2)3/h6-8,12,18H,2,5,9-10H2,1,3-4H3,(H2,17,19)/t12-/m0/s1
• InChIKey: QEQIHKWGMLEXJJ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]propanamide
• IUPAC传统名: (2S)-2-[({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]propanamide
• 别名: (2S)-2-({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)propanamide

理论计算性质

JChem

• Acid pKa: 15.437827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.70388377
• LogD (pH = 7.4): 1.0305048
• Log P: 1.7874761
• 摩尔折射率: 82.8264 cm^3
• 极化性: 32.585133 Å^3
• 极化表面积: 73.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.06
• 极化表面积: 73.58 Å^2
• 可自由旋转的化学键: 9