4-[(2-hydroxyethyl)sulfanyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase编号: 499892
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: n1c(cc(o1)CN(C(=O)c1ccc(SCCO)cc1)C)c1ccccc1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C20H20N2O3S/c1-22(20(24)16-7-9-18(10-8-16)26-12-11-23)14-17-13-19(21-25-17)15-5-3-2-4-6-15/h2-10,13,23H,11-12,14H2,1H3
• InChIKey: PJNCKLRNXBJVEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxyethyl)sulfanyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide
• IUPAC传统名: 4-[(2-hydroxyethyl)sulfanyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide
• 别名: 4-[(2-hydroxyethyl)thio]-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]benzamide

理论计算性质

JChem

• 摩尔折射率: 104.8805 cm^3
• 极化性: 40.71486 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.482787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9917629
• LogD (pH = 7.4): 2.9917634
• Log P: 2.9917634

Provided by Chembridge

• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.35