N-(3,5-dimethoxyphenyl)-2-{[(1R)-2-hydroxy-1-phenylethyl]amino}acetamide

• ChemBase编号: 722265
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(NC(=O)CN[C@H](c2ccccc2)CO)cc(cc(c1)OC)OC
• Canonical SMILES: OC[C@@H](c1ccccc1)NCC(=O)Nc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C18H22N2O4/c1-23-15-8-14(9-16(10-15)24-2)20-18(22)11-19-17(12-21)13-6-4-3-5-7-13/h3-10,17,19,21H,11-12H2,1-2H3,(H,20,22)/t17-/m0/s1
• InChIKey: VZUXAJQLWDKIRX-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-2-{[(1R)-2-hydroxy-1-phenylethyl]amino}acetamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-2-{[(1R)-2-hydroxy-1-phenylethyl]amino}acetamide
• 别名: N-(3,5-dimethoxyphenyl)-2-{[(1R)-2-hydroxy-1-phenylethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 12.835625
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6819717
• LogD (pH = 7.4): 1.011065
• Log P: 1.4982023
• 摩尔折射率: 92.5568 cm^3
• 极化性: 35.66549 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.76
• LOG S: -3.11
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 8