2-cyclopropyl-N-(6-hydroxy-6-methylheptan-2-yl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 507976
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(nc2c(o1)cc(C(=O)NC(CCCC(O)(C)C)C)cc2)C1CC1
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)oc(n2)C1CC1)CCCC(O)(C)C
• InChI: InChI=1S/C19H26N2O3/c1-12(5-4-10-19(2,3)23)20-17(22)14-8-9-15-16(11-14)24-18(21-15)13-6-7-13/h8-9,11-13,23H,4-7,10H2,1-3H3,(H,20,22)
• InChIKey: UDMGEVHQZVMEMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-(6-hydroxy-6-methylheptan-2-yl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-(6-hydroxy-6-methylheptan-2-yl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclopropyl-N-(5-hydroxy-1,5-dimethylhexyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.5599
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7425551
• LogD (pH = 7.4): 2.7425585
• Log P: 2.7425585
• 摩尔折射率: 92.4172 cm^3
• 极化性: 36.7262 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -5.22
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7