N-{[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl}-2-hydroxy-5-methylbenzamide

• ChemBase编号: 779849
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: c1(C(=O)NCC2CN(C(CO)CO)CC2)c(ccc(c1)C)O
• Canonical SMILES: OCC(N1CCC(C1)CNC(=O)c1cc(C)ccc1O)CO
• InChI: InChI=1S/C16H24N2O4/c1-11-2-3-15(21)14(6-11)16(22)17-7-12-4-5-18(8-12)13(9-19)10-20/h2-3,6,12-13,19-21H,4-5,7-10H2,1H3,(H,17,22)
• InChIKey: USKLCKLRBIWDDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl}-2-hydroxy-5-methylbenzamide
• IUPAC传统名: N-{[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl}-2-hydroxy-5-methylbenzamide
• 别名: 2-hydroxy-N-({1-[2-hydroxy-1-(hydroxymethyl)ethyl]pyrrolidin-3-yl}methyl)-5-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.312429
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.3299286
• LogD (pH = 7.4): -0.6428221
• Log P: -0.052230004
• 摩尔折射率: 84.8793 cm^3
• 极化性: 32.327053 Å^3
• 极化表面积: 93.03 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: 5
• 质子供体: 4
• Log P: 2.0
• LOG S: -2.58
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 6