2-[(3-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 445066
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: n1c(oc2c1ccc(C(=O)NC(CO)(C)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: OCC(NC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl)(C)C
• InChI: InChI=1S/C19H19ClN2O3/c1-19(2,11-23)22-18(24)13-6-7-15-16(10-13)25-17(21-15)9-12-4-3-5-14(20)8-12/h3-8,10,23H,9,11H2,1-2H3,(H,22,24)
• InChIKey: SCTVCERZRAAIAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-(2-hydroxy-1,1-dimethylethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.397934
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9626782
• LogD (pH = 7.4): 2.9626806
• Log P: 2.9626806
• 摩尔折射率: 96.0149 cm^3
• 极化性: 37.864464 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.39
• LOG S: -5.07
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5