N-{5-methoxy-2-[(2S)-2-methoxy-2-phenylacetamido]phenyl}-2-methylpropanamide

• ChemBase编号: 833407
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(Nc1c(NC(=O)C(C)C)cc(cc1)OC)[C@H](c1ccccc1)OC
• Canonical SMILES: CO[C@@H](c1ccccc1)C(=O)Nc1ccc(cc1NC(=O)C(C)C)OC
• InChI: InChI=1S/C20H24N2O4/c1-13(2)19(23)22-17-12-15(25-3)10-11-16(17)21-20(24)18(26-4)14-8-6-5-7-9-14/h5-13,18H,1-4H3,(H,21,24)(H,22,23)/t18-/m0/s1
• InChIKey: TVZBSLXRCGITSC-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-methoxy-2-[(2S)-2-methoxy-2-phenylacetamido]phenyl}-2-methylpropanamide
• IUPAC传统名: N-{5-methoxy-2-[(2S)-2-methoxy-2-phenylacetamido]phenyl}-2-methylpropanamide
• 别名: N-(5-methoxy-2-{[(2S)-2-methoxy-2-phenylacetyl]amino}phenyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.964991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2968252
• LogD (pH = 7.4): 3.296814
• Log P: 3.2968252
• 摩尔折射率: 102.2599 cm^3
• 极化性: 38.412914 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.75
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7