N-[(1S)-2-hydroxy-1-phenylethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 385696
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: C(=O)(N[C@@H](c1ccccc1)CO)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)c1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C19H21NO3/c1-14(2)13-23-17-10-6-9-16(11-17)19(22)20-18(12-21)15-7-4-3-5-8-15/h3-11,18,21H,1,12-13H2,2H3,(H,20,22)/t18-/m1/s1
• InChIKey: NIEBAZHAYXVDGH-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-2-hydroxy-1-phenylethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[(1S)-2-hydroxy-1-phenylethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[(1S)-2-hydroxy-1-phenylethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.481701
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.95864
• LogD (pH = 7.4): 2.95864
• Log P: 2.95864
• 摩尔折射率: 90.5161 cm^3
• 极化性: 34.854137 Å^3
• 极化表面积: 58.56 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: 2
• Log P: 3.32
• LOG S: -4.3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7