N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(propan-2-yloxy)propanamide

• ChemBase编号: 702960
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: N(C(=O)C(OC(C)C)C)(C1CC1)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)CN(C(=O)C(OC(C)C)C)C1CC1
• InChI: InChI=1S/C17H25NO4/c1-11(2)22-12(3)17(20)18(14-6-7-14)10-13-5-8-15(19)16(9-13)21-4/h5,8-9,11-12,14,19H,6-7,10H2,1-4H3
• InChIKey: LDABWMIVTWKEBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(propan-2-yloxy)propanamide
• IUPAC传统名: N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-isopropoxypropanamide
• 别名: N-cyclopropyl-N-(4-hydroxy-3-methoxybenzyl)-2-isopropoxypropanamide

理论计算性质

JChem

• Acid pKa: 9.928441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3138745
• LogD (pH = 7.4): 2.3126147
• Log P: 2.3138905
• 摩尔折射率: 84.6419 cm^3
• 极化性: 33.045143 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 1.45
• LOG S: -2.68
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7