2-hydroxy-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-3-(2-methylphenoxy)propanamide

• ChemBase编号: 590772
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)C(COc1c(C)cccc1)O)C
• Canonical SMILES: O=C(C(COc1ccccc1C)O)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C19H21N3O3/c1-12-5-3-4-6-18(12)25-11-17(23)19(24)20-10-14-7-8-15-16(9-14)22-13(2)21-15/h3-9,17,23H,10-11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: FONWEAYPCLGDPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-3-(2-methylphenoxy)propanamide
• IUPAC传统名: 2-hydroxy-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]-3-(2-methylphenoxy)propanamide
• 别名: 2-hydroxy-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-3-(2-methylphenoxy)propanamide

理论计算性质

JChem

• Acid pKa: 12.178518
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1006696
• LogD (pH = 7.4): 1.8467869
• Log P: 1.8793631
• 摩尔折射率: 94.3673 cm^3
• 极化性: 37.631264 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 2.6
• LOG S: -3.9
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6