2-hydroxy-5-methoxy-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 558571
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC1CCN(C1)CC(C)C)O
• InChI: InChI=1S/C17H26N2O3/c1-12(2)10-19-7-6-13(11-19)9-18-17(21)15-8-14(22-3)4-5-16(15)20/h4-5,8,12-13,20H,6-7,9-11H2,1-3H3,(H,18,21)
• InChIKey: KJROJMMYOSVMBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-methoxy-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 2-hydroxy-5-methoxy-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 2-hydroxy-N-[(1-isobutylpyrrolidin-3-yl)methyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 8.55074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8403543
• LogD (pH = 7.4): 0.35083142
• Log P: 1.3468868
• 摩尔折射率: 87.7907 cm^3
• 极化性: 33.656136 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.07
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6