2-hydroxy-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 847605
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: c1(C(=O)NCC2CN(CC2)C)c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)NCC1CCN(C1)C
• InChI: InChI=1S/C14H20N2O3/c1-16-6-5-10(9-16)8-15-14(18)12-4-3-11(19-2)7-13(12)17/h3-4,7,10,17H,5-6,8-9H2,1-2H3,(H,15,18)
• InChIKey: VXJMSUBDGCDVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 2-hydroxy-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
• 别名: 2-hydroxy-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.010177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8058523
• LogD (pH = 7.4): -0.23404941
• Log P: 0.21651296
• 摩尔折射率: 74.0465 cm^3
• 极化性: 28.14092 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -2.19
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4