N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-{[(4-methylphenyl)methyl]amino}benzamide

• ChemBase编号: 424199
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C(=O)(NC(CO)(CO)CO)c1cc(NCc2ccc(cc2)C)ccc1
• Canonical SMILES: OCC(NC(=O)c1cccc(c1)NCc1ccc(cc1)C)(CO)CO
• InChI: InChI=1S/C19H24N2O4/c1-14-5-7-15(8-6-14)10-20-17-4-2-3-16(9-17)18(25)21-19(11-22,12-23)13-24/h2-9,20,22-24H,10-13H2,1H3,(H,21,25)
• InChIKey: UUQFGSVQOCUBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-{[(4-methylphenyl)methyl]amino}benzamide
• IUPAC传统名: N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-{[(4-methylphenyl)methyl]amino}benzamide
• 别名: N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]-3-[(4-methylbenzyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 14.106605
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 0.6696315
• LogD (pH = 7.4): 0.6714414
• Log P: 0.67146456
• 摩尔折射率: 98.3174 cm^3
• 极化性: 36.731453 Å^3
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 5
• Log P: 2.59
• LOG S: -3.92
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 8