2-hydroxy-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-(2-methylphenoxy)propanamide

• ChemBase编号: 640318
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(n(ccn1)C)SCCNC(=O)C(COc1c(C)cccc1)O
• Canonical SMILES: O=C(C(COc1ccccc1C)O)NCCSc1nccn1C
• InChI: InChI=1S/C16H21N3O3S/c1-12-5-3-4-6-14(12)22-11-13(20)15(21)17-8-10-23-16-18-7-9-19(16)2/h3-7,9,13,20H,8,10-11H2,1-2H3,(H,17,21)
• InChIKey: KXGIUWXQFAXMTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-(2-methylphenoxy)propanamide
• IUPAC传统名: 2-hydroxy-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-3-(2-methylphenoxy)propanamide
• 别名: 2-hydroxy-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-3-(2-methylphenoxy)propanamide

理论计算性质

JChem

• Acid pKa: 12.388015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.527635
• LogD (pH = 7.4): 1.7023847
• Log P: 1.7052757
• 摩尔折射率: 90.7794 cm^3
• 极化性: 35.061516 Å^3
• 极化表面积: 76.38 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: 2
• Log P: 2.48
• LOG S: -3.76
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8